CAS 10421-85-9 2-Chloromandelic acid (HCID 97720)

Overview

structure in first source

Names & identifiers

Preferred name: 2-Chloromandelic acid
IUPAC: 2-(2-chlorophenyl)-2-hydroxyacetic acid
English name: 2-Chloromandelic acid
Molecular formula: C8H7ClO3
Molecular weight: 186.59

Names & synonyms

2-Chloromandelic acid10421-85-9(2-Chlorophenyl)glycolic acidDTXSID101314879RefChem:395681DTXCID30894974233-900-92-(2-chlorophenyl)-2-hydroxyacetic acidMFCD000849622-chloro-mandelic acid(r,s)-2-chloromandelic acidAI3-07572

Show more names

TIMTEC-BB SBB0037052-Chloromandelic acio-chloromandelic acidChloromandelic Acid DL-DL- Chloromandelic acidOrthochloromandelic acid2-Chloromandelic acid,98%

AKOS005265536FS-2456SB44338IDI1_016268DL-2-Chloromandelic acidAC-11515S-2-Chloromandelic Acid(2-chlorophenyl)(hydroxy)acetic acid

Database identifiers

CAS: 10421-85-9
PubChem CID: 97720
DTXSID: DTXSID101314879
ChEMBL: CHEMBL1253488
EC Number: 233-900-9
Nikkaji: J212.385A

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionPowder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 90 · 90-93 °C(lit.)
Boiling point: 266.91 °C · 266.91°C (rough estimate)
Density: 1.3245 · 1.3245 (rough estimate)
refractive index: 1.525 · 1.5250 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly, Sonicated), Methanol (Slightly)
form: Crystalline Powder
pka: 3.3 · 3.30±0.10(Predicted)
color: White to pale cream
Water Solubility: Very soluble in water.
BRN: 2367070 · 2367070
Stability: Hygroscopic
InChI: InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey: RWOLDZZTBNYTMS-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1Cl)(O)C(=O)O
CAS DataBase Reference: 10421 · 10421-85-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-36-26
WGK Germany: 3 · 3
HS Code: 29181990 · 29181990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 98.2% (55 of 56) of all reports.

Not Classified

Aggregated GHS information provided per 56 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Glycolic acid.

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29181990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-36-26
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 2 items

Uses2-Chloromandelic acid, is used as a pharmaceutical intermediate as well as in the medicine industry. It is used as a intermediate of clopidrogrel.

General Description2-Chloromandelic acid (2-ClMA) is a mandelic acid derivative. A report based on its solid state-NMR, X-ray powder diffraction (XPRD) and Fourier transform infrared spectroscopy (FTIR) data reveals that in solid state 2-ClMA exists as a racemic compound. The study also suggests that the crystals of racemic 2-ClMA belongs the monoclinic space group P21/c. The efficiency of (R)-(+)-N-benzyl-1-phenylethylamine in resolving racemate 2-ClMA has been investigated.