(-)-2-Chloromandelic acid
Basic information
- CAS
52950-18-2- Standard SMILES
O=C(O)[C@H](O)c1ccccc1Cl- InChIKey
RWOLDZZTBNYTMS-SSDOTTSWSA-N- Molecular formula
- C8H7ClO3
- Average molar mass
- 186.59 g/mol
- Monoisotopic mass
- 186.00837176
Overview
See also: (2R)-(2-chlorophenyl)(hydroxy)ethanoic acid (annotation moved to); (2R)-2-(2-chlorophenyl)-2-hydroxyethanoic acid (annotation moved to).
Names & identifiers
- Preferred name
- (-)-2-Chloromandelic acid
- IUPAC
- (2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid
- English name
- (R)-(-)-2-Chloromandelic acid
- Molecular formula
- C8H7ClO3
- Molecular weight
- 186.59
Names & synonyms
RefChem:390919(-)-2-chloromandelic acid52950-18-2(R)-(-)-2-Chloromandelic acid(R)-2-(2-Chlorophenyl)-2-hydroxyacetic acid(R)-2-Chloromandelic acid(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acidMFCD00798429(r)-o-chloromandelic acid(2R)-2-(2-chlorophenyl)-2-hydroxy-acetic acid(R)-(-)-2-Chloromandelic acid, 99%2-Chloro-D-mandelic Acid
Show more names
L-2-ChloromandelicR-Chloromadelic acid(R)-(-)-2-Chloromand(R-chloromandelicacid)(R)-(-)-2-Chloromandelic2-CHLORO-MANDELIC ACID (R)
SY008252RWOLDZZT(R)-(2-chlorophenyl)hydroxyacetic acidr-2-chloromandelic acidSCHEMBL24732R-(-)-2-Chloromandelic AcidSCHEMBL29398319DTXSID10369958
Database identifiers
- CAS
52950-18-2- PubChem CID
- 2733641
- DTXSID
DTXSID10369958- Nikkaji
- J1.595.441H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 119 · 119-121 °C(lit.)
- alpha
- -125 · -125 º (c=3, H2O)
- Boiling point
- 266.91 °C · 266.91°C (rough estimate)
- Density
- 1.48 · 1.48
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- -124.5 ° · -124.5 ° (C=3, H2O)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Methanol
- pka
- 3.3 · 3.30±0.10(Predicted)
- form
- Solid
- color
- Off-White
- optical activity
- 23 · [α]23/D 126°, c = 3 in H2O
- BRN
- 2693370 · 2693370
- InChI
- 1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1
- InChIKey
- RWOLDZZTBNYTMS-SSDOTTSWSA-N
- SMILES
- O[C@@H](C(O)=O)c1ccccc1Cl
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 29181990
- risk_code
- 36/37/38-43-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,C
- safety_code
- 37/39-26-24/25-36-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H318
- REACH Registrations
- Active
- Hazard Classifications
- Eye Dam. 1Skin Sens. 1
- Precautionary statements
- P280-P302+P352-P305+P351+P338+P310
Chemistry & industry
Applications
UsesClopidogrel intermediate.
Upstream & downstream products
Upstream raw materials
Related reactions
10 records
Compound notes
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