基本情報
- 標準SMILES
CC(C)N=C=O- InChIKey
GSLTVFIVJMCNBH-UHFFFAOYSA-N- 分子式
- C4H7NO
- 平均分子量
- 85.1 g/mol
- 単同位体質量
- 85.05276385
名称と識別子
- 優先名称
- Isopropyl isocyanate
- IUPAC
- 2-isocyanatopropane
- 現地名
- イソシアン酸イソプロピル
- 英語名
- Isopropyl isocyanate
- 分子式
- C4H7NO
- 分子量
- 85.1
名称と別名
名称をさらに表示
データベース識別子
- CAS
1795-48-8- PubChem CID
- 61277
- DTXSID
DTXSID3061976- UNII
- K7N2Z27VQ9
- EC Number
- 217-276-5
- Nikkaji
- J68.772C
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 29.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 71
実験および物理化学的性質
Physical Description
Isopropyl isocyanate appears as a colorless liquid with a pungent odor. Insoluble in water. Very toxic by ingestion and inhalation. Vapors are heavier than air. Used to make other chemicals.
Colorless liquid with a pungent odor; [CAMEO]
物理化学的性質
- 融点
- -75 ℃ · <-75℃
- 沸点
- 74 · 74-75 °C(lit.)
- 比重(密度)
- 0.866 g/mL · 0.866 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.382(lit.)
- 闪点
- 27 °F · 27 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム(可溶性)、酢酸エチル
- 外見
- 油
- 色
- 無色
- 水溶解度
- 不溶性
- BRN
- 969356 · 969356
- 安定性
- 吸湿性、光に敏感、湿気に敏感、揮発性
- CAS データベース
- 1795 · 1795-48-8(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · Propane, 2-isocyanato- (1795-48-8)
化学的性質
化学的特性Colorless liquid
安全と法規制
GHS分類
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids];H260 (52.5%): In contact with water releases flammable gases which may ignite spontaneously [Danger Substances and mixtures which in contact with water, emit flammable gases];H301 (20.2%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (53.5%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (98.5%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (23.7%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (98.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H330 (96%): Fatal if inhaled [Danger Acute toxicity, inhalation];H334 (27.3%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory];H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P223, P231+P232, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P335+P334, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P402+P404, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 198 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Status: Active Update: 16-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22506
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:;HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapors may travel to source of ignition and flash back. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Substance will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff. Corrosives in contact with metals may evolve flammable hydrogen gas. Containers may explode when heated or if contaminated with water. (ERG, 2024)
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.;· Vapors form explosive mixtures with air: indoors, outdoors and sewers explosion hazards.;· Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.).;· Vapors may travel to source of ignition and flash back.;· Those substances designated with a (P) may polymerize explosively when heated or involved in a fire.;· Substance will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff.;· Corrosives in contact with metals may evolve flammable hydrogen gas.;· Containers may explode when heated or if contaminated with water.
Health Hazards
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:;TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death. Bromoacetates and chloroacetates are extremely irritating/lachrymators (cause eye irritation and flow of tears). Reaction with water or moist air may release toxic, corrosive or flammable gases. Reaction with water may generate much heat that will increase the concentration of fumes in the air. Fire will produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)
· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.;· Bromoacetates and chloroacetates are extremely irritating/lachrymators (cause eye irritation and flow of tears).;· Reaction with water or moist air may release toxic, corrosive or flammable gases.;· Reaction with water may generate much heat that will increase the concentration of fumes in the air.;· Fire will produce irritating, corrosive and/or toxic gases.;· Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination.
Reactivity Profile
Isocyanates and thioisocyanates, such as ISOPROPYL ISOCYANATE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)].
DOT Hazard Classification
Isopropyl isocyanate
UN2483
Div 6.1 Poisonous materials (49 eCFR § 173.132)
Div 6.1 Poisonous materials (49 eCFR § 173.132);Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG I: the degree of danger presented by the material is great;For more information about the packing group assignment, please visit 49 eCFR § 173
安全と保護具
Fire Fighting
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:;Note: Most foams will react with the material and release corrosive/toxic gases. CAUTION: For Acetyl chloride (UN1717), use CO2 or dry chemical only.;SMALL FIRE: CO2, dry chemical, dry sand, alcohol-resistant foam.;LARGE FIRE: Water spray, fog or alcohol-resistant foam. FOR CHLOROSILANES, DO NOT USE WATER; use alcohol-resistant foam. If it can be done safely, move undamaged containers away from the area around the fire. Avoid aiming straight or solid streams directly onto the product.;FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. (ERG, 2024)
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.;· Keep unauthorized personnel away.;· Stay upwind, uphill and/or upstream.;· Ventilate closed spaces before entering, but only if properly trained and equipped.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.;· All equipment used when handling the product must be grounded.;· Do not touch damaged containers or spilled material unless wearing appropriate protective clothing.;· Stop leak if you can do it without risk.;· A vapor-suppressing foam may be used to reduce vapors.;· FOR CHLOROSILANES, use alcohol-resistant foam to reduce vapors.;· DO NOT GET WATER on spilled substance or inside containers.;· Use water spray to reduce vapors or divert vapor cloud drift. Avoid allowing water runoff to contact spilled material.;· Prevent entry into waterways, sewers, basements or confined areas.;Small Spill;· Cover with DRY earth, DRY sand or other non-combustible material followed with plastic sheet to minimize spreading or contact with rain.;· Use clean, non-sparking tools to collect material and place it into loosely covered plastic containers for later disposal.
First Aid
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:;Refer to the "General First Aid" section. Specific First Aid: For corrosives, in case of contact, immediately flush skin or eyes with running water for at least 30 minutes. Additional flushing may be required. (ERG, 2024)
General First Aid:;· Call 911 or emergency medical service.;· Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination.;· Move victim to fresh air if it can be done safely.;· Administer oxygen if breathing is difficult.;· If victim is not breathing:;-- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance.;-- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped with a one-way valve or other device).;-- If no pulse detected or no respiratory medical device available, provide continuous compressions. Conduct a pulse check every two minutes or monitor for any signs of spontaneous respirations.;· Remove and isolate contaminated clothing and shoes.;· For minor skin contact, avoid spreading material on unaffected skin.;· In case of contact with substance, remove immediately by flushing skin or eyes with running water for at least 20 minutes.;· For severe burns, immediate medical attention is required.;· Effects of exposure (inhalation, ingestion, or skin contact) to substance may be delayed.;· Keep victim calm and warm.;· Keep victim under observation.;· For further assistance, contact your local Poison Control Center.;· Note: Basic Life Support (BLS) and Advanced Life Support (ALS) should be done by trained professionals.;Specific First Aid:;· For corrosives, in case of contact, immediately flush skin or eyes with running water for at least 30 minutes. Additional flushing may be required.
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).;· Wear chemical protective clothing that is specifically recommended by the manufacturer when there is NO RISK OF FIRE.;· Structural firefighters' protective clothing provides thermal protection but only limited chemical protection.
TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].
Nonfire Spill Response
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. All equipment used when handling the product must be grounded. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. A vapor-suppressing foam may be used to reduce vapors. FOR CHLOROSILANES, use alcohol-resistant foam to reduce vapors. DO NOT GET WATER on spilled substance or inside containers. Use water spray to reduce vapors or divert vapor cloud drift. Avoid allowing water runoff to contact spilled material. Prevent entry into waterways, sewers, basements or confined areas.;SMALL SPILL: Cover with DRY earth, DRY sand or other non-combustible material followed with plastic sheet to minimize spreading or contact with rain. Use clean, non-sparking tools to collect material and place it into loosely covered plastic containers for later disposal. (ERG, 2024)
Isolation and Evacuation
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: See ERG Table 1 - Initial Isolation and Protective Action Distances on the UN/NA 2483 datasheet.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Immediate precautionary measure;· Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;Spill;· For highlighted materials: see Table 1 - Initial Isolation and Protective Action Distances.;· For non-highlighted materials: increase the immediate precautionary measure distance, in the downwind direction, as necessary.;Fire;· If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
Small spill:;- ISOLATE in all directions: 150 m (500 ft);Large spill:;- ISOLATE in all directions: 1000 m (3000 ft)
Small spill:;- PROTECT people from downwind during DAY time: 1.5 km (1.0 mi);- PROTECT people from downwind during NIGHT time: 3.3 km (2.1 mi);Large spill:;- PROTECT people from downwind during DAY time: 11.0+ km (7.0+ mi);- PROTECT people from downwind during NIGHT time: 11.0+ km (7.0+ mi)
Personal Protective Equipment (PPE)
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:;Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer when there is NO RISK OF FIRE. Structural firefighters' protective clothing provides thermal protection but only limited chemical protection. (ERG, 2024)
Emergency Response Planning Guidelines
· Note: Most foams will react with the material and release corrosive/toxic gases.;CAUTION: For Acetyl chloride (UN1717), use CO2 or dry chemical only.;Small Fire;· CO2, dry chemical, dry sand, alcohol-resistant foam.;Large Fire;· Water spray, fog or alcohol-resistant foam.;· FOR CHLOROSILANES, DO NOT USE WATER; use alcohol-resistant foam.;· If it can be done safely, move undamaged containers away from the area around the fire.;· Avoid aiming straight or solid streams directly onto the product.;Fire Involving Tanks, Rail Tank Cars or Highway Tanks;· Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles.;· Do not get water inside containers.;· Cool containers with flooding quantities of water until well after fire is out.;· Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank.;· ALWAYS stay away from tanks in direct contact with flames.
毒性情報
法規制情報
Regulatory Information
Status: Active Update: 16-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22506
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
安全データ
- F
- 10-21
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2483
- hs_code
- 29291090
- risk_code
- 11-26-36/37/38-42
- 消防法
- 危-4-1-II
- hazard_code
- F,T+,Xi
- safety_code
- 16-23-26-36/37/39-45
- hazard_class
- 6.1
- packing_group
- I
化学と産業
用途と製造
応用分野
使用Isopropyl isocyanate is used as a reagent in the preparation of androgen receptor antagonist for prostate cancer treatment. It is also used in the synthesis of selective dual inhibitor of mammalian target of rapamycin (mTORC1 and mTORC2). Further, it serves as a reagent in the synthesis of O-aryl N-isopropylcarbamates. In addition to this, it is used as a derivatization reagent during the stereoisomeric analysis of secondary alcohols.
一般的な説明A colorless liquid with a pungent odor. Insoluble in water. Flash point near 60°F. Very toxic by ingestion and inhalation. Vapors are heavier than air. Used to make other chemicals.
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下流製品
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