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3-Isopropylphenol

3-Isopropylphenol structure

CAS No:
618-45-1
Formula:
C9H12O
Chemical Name:
3-Isopropylphenol
Synonyms:
Phenol,3-(1-methylethyl)-;Phenol,m-isopropyl-;3-(1-Methylethyl)phenol;3-Isopropylphenol;m-Cumenol;m-Isopropylphenol;NSC 2209;3-(Propan-2-yl)phenol;3-Isopropylhydroxybenzene
Categories:
Chemical Reagents > Organic Reagents

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Description

Liquid

3-Isopropylphenol Basic Attributes

Molecular Weight：

136.19

Exact Mass：

136.19

EC Number：

210-551-0

UNII：

ERD00478GH

NSC Number：

2209

DSSTox ID：

DTXSID0044571

HScode：

2907199090

Characteristics

PSA：

20.2

XLogP3：

2.82

Appearance：

white to brown

Density：

1.0±0.1 g/cm3

Melting Point：

26 °C

Boiling Point：

228 °C

Flash Point：

220 °F

Refractive Index：

1.526

Vapor Pressure：

0.07 mmHg

Toxicity：

Oral-Mouse LD50: 1630 mg/kg

Flammability characteristics：

Combustible; gas stimulated by heat decomposition

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 2430 8/PG 2

wgk germany：

hazard class code：

22-34

safety instructions：

26-28-36/37/39-45-27

RTECS Number：

SL5800000

Marks：

C,Xn

Storage features：

The warehouse is ventilated, low-temperature and dry; stored separately from oxidants.

Explosive characteristics：

Corrosive to skin and cornea

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H302-H314

GHS Classification：

|Danger|H301 (70%): Toxic if swallowed [Danger Acute toxicity, oral]|P201, P202, P260, P261, P264, P270, P271, P272, P273, P280, P281, P301+P310, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P313, P310, P311, P312, P314, P321, P322, P330, P333+P313, P361, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 10 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H302 (99.16%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501|Aggregated GHS information provided by 132 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

moderately toxic

Drug Information

MeSH Entry Terms：

3-isopropylphenol

3-Isopropylphenol Use and Manufacturing

Methods of Manufacturing

It is obtained from m-dicumyl as raw material, after oxidation and decomposition. M-Cumene can be derived from the by-product of the synthesis of aviation oil by the cumene method, or by-product of the synthesis of phenol and acetone by the cumene method. In the first step, dicumene is oxidized with air in the liquid phase under the action of an initiator. The reaction temperature is 120°C and the reaction time is 1.0-1.4h. Then, the oxidizing solution is concentrated, and the resulting m-dicumyl monohydroperoxide is decomposed into m-isopropylphenol and acetone under the catalysis of sulfuric acid; finally, the product is obtained after separation, and acetone is produced in parallel.

Uses

3-Isopropylphenol is an impurity of Propofol (P829750).

Intermediates

Manufacturing Info：

All other basic inorganic chemical manufacturing|Phenol, 3-(1-methylethyl)-: ACTIVE|Phenol, isopropylated: ACTIVE

Use Classification：

Food additives -> Flavoring Agents

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:136.19
XLogP3:2.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:136.088815002
Monoisotopic Mass:136.088815002
Topological Polar Surface Area:20.2
Heavy Atom Count:10
Complexity:98.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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