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3-Methylbenzyl alcohol

3-Methylbenzyl alcohol structure

CAS No:
587-03-1
Formula:
C8H10O
Chemical Name:
3-Methylbenzyl alcohol
Synonyms:
Benzenemethanol,3-methyl-;Benzyl alcohol,m-methyl-;3-Methylbenzenemethanol;m-Methylbenzyl alcohol;3-Methylbenzyl alcohol;m-Tolylmethanol;m-Tolualcohol;NSC 9397;(3-Methylphenyl)methanol;185532-88-1
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

CLEAR COLOURLESS LIQUID

3-methylbenzyl alcohol is a methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is a primary alcohol and a methylbenzyl alcohol.

3-Methylbenzyl alcohol Basic Attributes

Molecular Weight：

122.16

Exact Mass：

122.16

BRN：

2324516

EC Number：

209-595-3

UNII：

TTG38P37U6

NSC Number：

9397

DSSTox ID：

DTXSID4039497

HScode：

2906299090

Characteristics

PSA：

20.2

XLogP3：

1.48730

Appearance：

clear colourless liquid

Density：

1.015 g/mL at 25 °C(lit.)

Melting Point：

<-20 °C

Boiling Point：

215.5 °C

Flash Point：

222 °F

Refractive Index：

n20/D 1.534(lit.)

Water Solubility：

0.41 M

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

37/39-26-24/25

RTECS Number：

DA4937010

Marks：

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Metabolism/Metabolites：

3-Methylbenzylalcohol is a known human metabolite of m-xylene.

MeSH Entry Terms：

3-MBA

Computed Properties

Molecular Weight:122.16
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:122.073164938
Monoisotopic Mass:122.073164938
Topological Polar Surface Area:20.2
Heavy Atom Count:9
Complexity:80.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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