(+-)-Methyl mandelate

HCID 78066

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Basic information

CAS: 4358-87-6
Standard SMILES: COC(=O)C(O)c1ccccc1
InChIKey: ITATYELQCJRCCK-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Overview

Mandelic Acid, Methyl Ester is a member of benzenes.

Names & identifiers

Preferred name: (+-)-Methyl mandelate
IUPAC: methyl 2-hydroxy-2-phenylacetate
English name: Methyl DL-mandelate
Molecular formula: C9H10O3
Molecular weight: 166.18

Names & synonyms

Methyl mandelate4358-87-6methyl 2-hydroxy-2-phenylacetate771-90-4Methyl mandelic acidDTXSID30871907Benzeneacetic acid, alpha-hydroxy-, methyl ester(+-)-Methyl mandelateRefChem:817839DTXCID70819520212-240-5224-434-7

Show more names

DL-mandelateCompound PDK0221DL-METHYL MANDELATEMethyl-(±)-glykolat(±)-Methyl mandelateMethylDL-Mandelate>(+/-)-METHYL MANDELATE

Methyl dl-mandelateMandelic acid, methyl ester(+/-)-methyl mandelateMethyl hydroxy(phenyl)acetateDL-MANDELIC ACID METHYL ESTERMFCD00004493NSC 6539Benzeneacetic acid, .alpha.-hydroxy-, methyl ester

Database identifiers

CAS: 4358-87-6、771-90-4
PubChem CID: 78066
DTXSID: DTXSID30871907
ChEMBL: CHEMBL3039009
ChEBI: CHEBI:180578
EC Number: 212-240-5、224-434-7
Nikkaji: J60.936F

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 54 · 54-56 °C (lit.)
Boiling point: 135 °C/12 · 135 °C/12 mmHg (lit.)
Density: 1.1756 · 1.1756
refractive index: 1.5351 · 1.5351 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: 0.1 g/mL, · methanol: 0.1 g/mL, clear
pka: 12.19 · 12.19±0.20(Predicted)
form: Solid
color: White to Off-White
BRN: 2047558 · 2047558
InChI: 1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
InChIKey: ITATYELQCJRCCK-UHFFFAOYSA-N
SMILES: COC(=O)C(O)c1ccccc1
CAS DataBase Reference: 4358 · 4358-87-6(CAS DataBase Reference)
NIST Chemistry Reference: Methyl mandelate(4358-87-6)
EPA Substance Registry System: Benzeneacetic acid, .alpha.-hydroxy-, methyl ester (4358-87-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29181980 · 29181980
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.