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Methyl 3-bromobenzoate

Methyl 3-bromobenzoate structure

CAS No:
618-89-3
Formula:
C8H7BrO2
Chemical Name:
Methyl 3-bromobenzoate
Synonyms:
Benzoic acid,3-bromo-,methyl ester;Benzoic acid,m-bromo-,methyl ester;Methyl m-bromobenzoate;3-Bromobenzoic acid,methyl ester;Methyl 3-bromobenzoate;NSC 7319
Categories:
Pharmaceutical Intermediates > Genitourinary Agents

Description

Methyl 3-bromobenzoate is white to light yellow low melting crystalline

3-Bromobenzoic Acid Methyl Ester is an halogenated benzoate derivative used as a reagent in organic synthesis. 3-Bromobenzoic Acid Methyl Ester is used in the synthesis of a novel series of tetrahydrodibenzazocine as inhibitors of 17β-hydroxysteroid dehydrogenase type 3.

Methyl 3-bromobenzoate Basic Attributes

Molecular Weight：

215.04

Exact Mass：

215.04

BRN：

1940810

EC Number：

210-569-9

NSC Number：

7319

DSSTox ID：

DTXSID6060688

HScode：

2916399090

Characteristics

PSA：

26.3

XLogP3：

2.9

Appearance：

White to light yellow Crystalline Solid or Liquid

Density：

1.5±0.1 g/cm3

Melting Point：

32 °C

Boiling Point：

125 °C

Flash Point：

>230 °F

Refractive Index：

1.550

Water Solubility：

Slightly soluble in water.

Storage Conditions：

Room temperature.

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

Marks：

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, 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 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Methyl 3-bromobenzoate Use and Manufacturing

Uses

Manufacturing Info：

Benzoic acid, 3-bromo-, methyl ester: ACTIVE

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Temperature Control	Method	Comments	Reference
Van Den Dool and Kratz RI, non-polar column, temperature ramp	Packed	SE-30	1340.		temperature ramp	He, Supelcoport and Chromosorb, 40. C @ 4. min, 10. K/min, 250. C @ 60. min; Column length: 3.05 m	Peng, C.T.Ding, S.F.Hua, R.L.Yang, Z.C.Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar ColumnsJ. Chromatogr.1988, 436, 137-172.
Van Den Dool and Kratz RI, non-polar column, temperature ramp	Packed	SE-30	1340.		custom temperature program	Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)	Peng, C.T.Ding, S.F.Hua, R.L.Yang, Z.C.Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar ColumnsJ. Chromatogr.1988, 436, 137-172.

Computed Properties

Molecular Weight:215.04
XLogP3:2.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:213.96294
Monoisotopic Mass:213.96294
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:147
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

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Methyl 3-bromobenzoate

CAS No.: 618-89-3

Content: 99.00%

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CAS No.: 618-89-3

Grade: Pharmaceutical Grade

Content: 99%

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