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4-Fluoro-2-methylphenol

4-Fluoro-2-methylphenol structure

CAS No:
452-72-2
Formula:
C7H7FO
Chemical Name:
4-Fluoro-2-methylphenol
Synonyms:
Phenol,4-fluoro-2-methyl-;o-Cresol,4-fluoro-;4-Fluoro-2-methylphenol;4-Fluoro-o-cresol;2-Methyl-4-fluorophenol;NSC 10340
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Off-white to brownish low melting solid or liquid

4-Fluoro-2-methylphenol Basic Attributes

Molecular Weight：

126.13

Exact Mass：

126.13

NSC Number：

10340

DSSTox ID：

DTXSID90196426

HScode：

2908199090

Characteristics

PSA：

20.2

XLogP3：

1.4

Appearance：

White crystal

Density：

1.2±0.1 g/cm3

Melting Point：

33-34 °C

Boiling Point：

83 °C @ Press: 9 Torr

Flash Point：

85.0±0.0 °C

Refractive Index：

1.520

Water Solubility：

Insoluble in water.

Vapor Pressure：

0.261mmHg at 25°C

Safety Information

Transport codes：

UN 1325 4.1/PG 2

wgk germany：

hazard class code：

R21/22;R36/37/38

safety instructions：

S26-S36/37/39

Marks：

Xn:Harmful;

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H302 (14.58%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 48 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Fluoro-2-methylphenol Use and Manufacturing

General procedure: To a solution of [2-(phenoxy)-ethyl]-trimethyl-silane (Table-3, entry-1) (195mg, 1.0 mmol) in dry DMF (2 ml) was added cesium fluoride (576 mg, 3.0 mmol) and heated at 60°C for 1 h. Reaction mass was diluted with water and extracted with ethyl acetate (3 x 20 ml). The combined organic layer was washed with water, brine solution, dried over anhydrous sodium sulphate and concentrated under reduce pressure to give phenol 92mg (93percent yield). Phenols of Table-3 are commercially available from Aldrich and its identity was confirmed by comparison of 1H NMR data with authentic sample.

Computed Properties

Molecular Weight:126.13
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:126.048093005
Monoisotopic Mass:126.048093005
Topological Polar Surface Area:20.2
Heavy Atom Count:9
Complexity:94.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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