기본 정보
- 표준 SMILES
CC(C)(CCl)C(=O)Cl- InChIKey
MQZNDDUMJVSIMH-UHFFFAOYSA-N- 분자식
- C5H8Cl2O
- 평균 분자량
- 155.02 g/mol
- 단동위원소 질량
- 153.9952203
이름 및 식별자
- 우선 이름
- 3-Chloro-2,2-dimethylpropanoyl chloride
- IUPAC
- 3-chloro-2,2-dimethylpropanoyl chloride
- 현지명
- 클로로(3-)피발로일클로라이드
- 영어명
- 3-Chloropivaloyl chloride
- 분자식
- C5H8Cl2O
- 분자량
- 155.02
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
4300-97-4- PubChem CID
- 61345
- DTXSID
DTXSID0027567- ChEMBL
CHEMBL3183011- UNII
- 6UH44S0ZZF
- EC Number
- 224-311-8
- Nikkaji
- J26.727I
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 98
실험 및 물리화학적 성질
Physical Description
Chloropivaloyl chloride appears as a colorless liquid. Very toxic by ingestion, inhalation and skin absorption. Corrosive. Contact may severely irritate skin, eyes, and mucous membranes. Used to make other chemicals.
Colorless liquid; [CAMEO]
물리화학적 성질
- 끓는 점
- 85 · 85-86 °C60 mm Hg(lit.)
- 밀도
- 1.199 g/mL · 1.199 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.453(lit.)
- 인화점
- 145 °F · 145 °F
- 물리적 상태
- 액체
- Specific Gravity
- 1.199 · 1.199
- 색상
- Clear, colourless
- 수용성
- 물과 반응
- InChI
- InChI=1S/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3
- InChIKey
- MQZNDDUMJVSIMH-UHFFFAOYSA-N
- SMILES
- C(Cl)(=O)C(C)(C)CCl
- EPA
- 3 · 3-Chloropivaloyl chloride (4300-97-4)
화학적 성질
clear colorless to light yellow-brown liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.
Danger
H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (10.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H330 (95.7%): Fatal if inhaled [Danger Acute toxicity, inhalation];H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 46 reports by companies.;There are 7 notifications provided by 45 of 46 reports by companies with hazard statement code(s).;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.
유해성 정보
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 30-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/22557
Propanoyl chloride, 3-chloro-2,2-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
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 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:;Combustible material: may burn but does not ignite readily. Substance will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff. When heated, vapors may 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. Corrosives in contact with metals may evolve flammable hydrogen gas. Containers may explode when heated or if contaminated with water. (ERG, 2024)
· Combustible material: may burn but does not ignite readily.;· Substance will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff.;· When heated, vapors may 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.;· 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 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:;TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death. Contact with molten substance may cause severe burns to skin and eyes. 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.;· Contact with molten substance may cause severe burns to skin and eyes.;· 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
CHLOROPIVALOYL CHLORIDE is incompatible with strong oxidizing agents, alcohols, bases, including amines. May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].
DOT Hazard Classification
Chloropivaloyl chloride
NA9263
Div 6.1 Poisonous materials (49 eCFR § 173.132)
Div 6.1 Poisonous materials (49 eCFR § 173.132);Class 8 Corrosive material (49 eCFR § 173.136)
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
안전 및 보호
Fire Fighting
Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:;Note: Most foams will react with the material and release corrosive/toxic gases. CAUTION: For Acetyl bromide (UN1716), 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 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:;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. Removal of solidified molten material from skin requires medical assistance. (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 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:;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 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:;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 9263 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: 30 m (100 ft);Large spill:;- ISOLATE in all directions: 30 m (100 ft)
Small spill:;- PROTECT people from downwind during DAY time: 0.1 km (0.1 mi);- PROTECT people from downwind during NIGHT time: 0.1 km (0.1 mi);Large spill:;- PROTECT people from downwind during DAY time: 0.2 km (0.2 mi);- PROTECT people from downwind during NIGHT time: 0.3 km (0.2 mi)
Personal Protective Equipment (PPE)
Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:;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 bromide (UN1716), 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.
독성 정보
규제 정보
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 30-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/22557
Propanoyl chloride, 3-chloro-2,2-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
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.)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3390 6.1/PG 1
- HS 번호
- 29159000
- risk_code
- 34-36/37-23-22-26
- hazard_code
- C,Xi,T+
- safety_code
- 26-36/37/39-45-28
- 포장분류
- III
- 위험 등급
- 8
- F 고인화성물질
- 19
- 위험 참고 사항
- Irritant
화학 및 산업
용도 및 제조
응용 분야
개요3-Chloropivaloyl chloride (also known as 3-chloro-2, 2-dimethylpropionyl chloride) is a vital acylation reagent and isoxazolone cyclization reagent, is widely used in the organic synthesis industry, is used primarily as a medical intermediate and a pesticide intermediate at present, and is used as a synthetic raw material of a rubber additive and a photographic photosensitive material.
용도3-Chloropivaloyl Chloride is useful in the synthesis of compounds with antimicrobial and antioxidant activities.
일반 설명A colorless liquid. Very toxic by ingestion, inhalation and skin absorption. Flash point near 70°F. Corrosive. Contact may severely irritate skin, eyes, and mucous membranes. Used to make other chemicals.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
연결된 노트
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