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4-Bromomandelic acid

4-Bromomandelic acid structure

CAS No:
6940-50-7
Formula:
C8H7BrO3
Chemical Name:
4-Bromomandelic acid
Synonyms:
Benzeneacetic acid,4-bromo-α-hydroxy-;Mandelic acid,p-bromo-;4-Bromo-α-hydroxybenzeneacetic acid;p-Bromomandelic acid;2-Hydroxy-2-(4-bromophenyl)acetic acid;4-Bromomandelic acid;DL-p-Bromomandelic acid;NSC 60138;DL-4-Bromomandelic acid;4-Bromo-DL-mandelic acid;2-(4-Bromophenyl)-2-hydroxyacetic acid;7021-04-7
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

White to beige crystalline powder or flakes

4-Bromomandelic acid Basic Attributes

Molecular Weight：

231.04

Exact Mass：

231.04

BRN：

1567909

EC Number：

230-085-1

NSC Number：

60138

HScode：

29181980

Characteristics

PSA：

57.5

XLogP3：

1.3

Appearance：

White to beige Crystalline Powder or Flakes

Density：

1.8±0.1 g/cm3

Melting Point：

117.5 °C

Boiling Point：

397.5°C at 760 mmHg

Flash Point：

194.2±23.7 °C

Refractive Index：

1.628

Water Solubility：

Slightly soluble in water.

Storage Conditions：

Store below +30°C.

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36-24/25

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

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 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

4-Bromomandelic acid Use and Manufacturing

Methods of Manufacturing

It is obtained by condensation, bromination, hydrolysis and acidification of bromobenzene. 1. Condensed bromobenzene, carbon disulfide and anhydrous aluminum trichloride together slightly heat to the carbon disulfide reflux, slowly add acetic anhydride, after the addition, continue to reflux for 2h. The carbon disulfide is recovered, poured into ice water with hydrochloric acid, and filtered to dry to obtain p-bromoacetophenone. 2. Bromination Dissolve p-bromoacetophenone in acetic acid, and slowly add a mixture of bromine and acetic acid at 25-45°C. The reactant was filtered, the crystals were washed with dilute ethanol, and filtered to dryness to obtain tribromide. 3. Hydrolysis and acidification Heat 10% sodium hydroxide solution to 10℃, add tribromide, and stir for 3-4h below 20℃. Filter, add hydrochloric acid to the filtrate to pH=1, cool to 10°C and filter dry to obtain a crude product. Recrystallize with benzene to obtain the finished product.

Uses

Organic synthesis intermediates, analytical reagents.

Manufacturing Info：

Benzeneacetic acid, 4-bromo-.alpha.-hydroxy-: ACTIVE

Computed Properties

Molecular Weight:231.04
XLogP3:1.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:229.95786
Monoisotopic Mass:229.95786
Topological Polar Surface Area:57.5
Heavy Atom Count:12
Complexity:164
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Iodobenzene diacetate

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