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(±)-Methyl mandelate

(±)-Methyl mandelate structure

CAS No:
4358-87-6
Formula:
C9H10O3
Chemical Name:
(±)-Methyl mandelate
Synonyms:
Benzeneacetic acid,α-hydroxy-,methyl ester;Mandelic acid,methyl ester,DL-;Benzeneacetic acid,α-hydroxy-,methyl ester,(±)-;Methyl DL-mandelate;(±)-Methyl mandelate;Methyl (RS)-α-hydroxybenzeneacetate;(±)-Mandelic acid methyl ester;Methyl (±)-α-hydroxyphenylacetate;Methyl mandelate;Methyl 2-hydroxy-2-phenylacetate;Methyl phenylglycolate;Methyl α-hydroxyphenylacetate;Methyl (hydroxy)(phenyl)acetate;α-Hydroxybenzeneacetic acid methyl ester;Methyl 2-hydroxy-2-phenylethanoate;NSC 6539;2-Hydroxy-2-phenylethanoic acid methyl ester;771-90-4
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

white to slightly yellow crystals, crystalline

Mandelic Acid, Methyl Ester is a member of benzenes.

(±)-Methyl mandelate Basic Attributes

Molecular Weight：

166.17

Exact Mass：

166.17

BRN：

2047558

EC Number：

224-434-7

NSC Number：

6539

HScode：

29181980

Characteristics

PSA：

46.5

XLogP3：

1.2

Appearance：

white solid

Density：

1.1284 g/cm³ @ Temp: 70 °C

Melting Point：

58 °C

Boiling Point：

100-104 °C @ Press: 1 Torr

Flash Point：

>230 °F

Refractive Index：

1.535

Water Solubility：

methanol: 0.1 g/mL, clear

Storage Conditions：

-20°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

22-24/25

Stability/Shelf Life：

Stable under normal temperatures and pressures.

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 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

methyl mandelate

(±)-Methyl mandelate Use and Manufacturing

Manufacturing Info：

Benzeneacetic acid, .alpha.-hydroxy-, methyl ester: INACTIVE

Computed Properties

Molecular Weight:166.17
XLogP3:1.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:166.062994177
Monoisotopic Mass:166.062994177
Topological Polar Surface Area:46.5
Heavy Atom Count:12
Complexity:150
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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