2-Isopropylphenol

HCID 6943CAS 25168-06-3

基本情報

標準SMILES
CC(C)c1ccccc1O
InChIKey
CRBJBYGJVIBWIY-UHFFFAOYSA-N
分子式
C9H12O
平均分子量
136.19 g/mol
単同位体質量
136.088815

名称と識別子

優先名称
2-Isopropylphenol
IUPAC
2-propan-2-ylphenol
現地名
(1-メチルエチル)フェノール
英語名
isopropylphenol
分子式
C9H12O
分子量
136.19098

名称と別名

2-Isopropylphenol88-69-7O-ISOPROPYLPHENOLo-Hydroxycumene2-(1-Methylethyl)phenolo-CumenolPhenol, o-isopropyl-1-Hydroxy-2-isopropylbenzene2-(propan-2-yl)phenol2-propan-2-ylphenolPhenol, 2-(1-methylethyl)-Prodox 131
名称をさらに表示
(1-メチルエチル)フェノールisopropylphenol1-METHYLETHYLPHENOLPhenol,(1-methylethyl)-25168-06-3 Isopropylphenol isomer mixture
ISOPROPYLPHENOL, ORTHO1-Hydroxy-3-isopropylbenzeneortho-isopropylphenolFEMA No. 3461DTXSID2044391B2899Z0Q2UNSC-5103DTXCID0024391

データベース識別子

CAS
25168-06-3、88-69-7
PubChem CID
6943
DTXSID
DTXSID2044391
ChEMBL
CHEMBL30018
ChEBI
CHEBI:38506
UNII
B2899Z0Q2U
EC Number
201-852-8、246-699-8
Nikkaji
J44.155D

物性

構造計算による物性

XLogP
2.9
極性表面積
20.2 Ų
水素結合供与体数
1
水素結合受容体数
1
回転可能結合数
1
重原子数
10

実験および物理化学的性質

LogP2.88
Density · 2 件

0.995 at 68 °F (USCG, 1999) - Less dense than water; will float

0.989-0.999

Solubility · 2 件

slightly soluble in water

miscible (in ethanol)

Flash Point220 °F (USCG, 1999)
Boiling Point · 3 件

417.2 °F at 760 mmHg (USCG, 1999)

212.00 to 214.00 °C. @ 760.00 mm Hg

213-214 °C

Melting Point · 2 件

62.6 °F (USCG, 1999)

15 - 16 °C

物理化学的性質

融点
84 °C · 84 °C
沸点
200 · 200-230 °C
EPAの化学物質情報
Isopropylphenol (25168-06-3)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.3% (5 of 1618) of reports.

Danger

H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (84.2%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (85.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1618 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 5 of 1618 reports by companies.;There are 14 notifications provided by 1613 of 1618 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.

危険有害性情報

Regulatory Information · 4 件

Chemical: Phenol, 2-(1-methylethyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 28-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21003

Phenol, 2-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Propyl and butyl phenols
DOT LabelCorrosive
Fire HazardsSpecial Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire. (USCG, 1999)
Health HazardsExposure can cause irritation of eyes, nose and throat. (USCG, 1999)
Hazards Summary · 1 件

Causes sleep in intravenous lethal-dose studies of mice (LD50 = 100 mg/kg); [RTECS] A skin, eye, nose, and throat irritant; May cause second-degree skin burns after a few minutes contact; Vapor is moderately irritating; [CHRIS] Safe when used as a flavoring agent in food; [JECFA] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; Harmful by ingestion; [Sigma-Aldrich MSDS]

安全と保護具

Fire FightingFire Extinguishing Agents Not to Be Used: Water.;Fire Extinguishing Agents: Dry chemical, alcohol foam, or carbon dioxide. (USCG, 1999)
First Aid · 1 件

Get medical attention.;INHALATION: Remove to fresh air. If breathing has stopped, give artificial respiration. If breathing is difficult, give oxygen.;EYES: Flush with water for at least 15 min., lifting lids occasionally. Contact lenses should not be worn when working with this chemical.;SKIN: Remove contaminated clothing and shoes. Wash with soap and water. (USCG, 1999)

Nonfire Spill Response · 1 件

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. (ERG, 2024)

Isolation and Evacuation · 1 件

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:;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: 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. (ERG, 2024)

Personal Protective Equipment (PPE)Full impervious protective clothing, including boots and gloves. Where splashing is possible wear full face shield or chemical safety goggles. Use approved respirator to protect against vapors. (USCG, 1999)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

法規制情報

Regulatory Information · 4 件

Chemical: Phenol, 2-(1-methylethyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 28-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21003

Phenol, 2-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

tsca
TSCA listed

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

UsesUsed as a flavoring agent; [FDA]
Use Classification · 5 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 件

Phenol, 2-(1-methylethyl)-: ACTIVE

Phenol, (1-methylethyl)-: INACTIVE

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]

関連反応

105 件

関連ノート

読み込み中…