2,2-bis(2-chlorophenyl)-2-hydroxyacetic acid

• ChemBase ID: 112478
• Molecular Formular: C14H10Cl2O3
• Molecular Mass: 297.1334
• Monoisotopic Mass: 296.00069954
• SMILES: OC(=O)C(O)(c1ccccc1Cl)c1ccccc1Cl
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)(c1ccccc1Cl)O
• InChI: InChI=1S/C14H10Cl2O3/c15-11-7-3-1-5-9(11)14(19,13(17)18)10-6-2-4-8-12(10)16/h1-8,19H,(H,17,18)
• InChIKey: OJYHUFNZIWRMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(2-chlorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: bis(2-chlorophenyl)(hydroxy)acetic acid
• Synonyms: 2,2'-DICHLOROBENZILIC ACID; 2,2'-Dichlorobenzilic acid; 2,2′-Dichlorobenzilic acid; 1,1-二(2-氯苯基)-1-羟基乙酸

Database IDs

• CAS Number: 3152-12-3
• MDL Number: MFCD00049223
• Beilstein Number: 2387319
• PubChem SID: 162098232; 24882283
• PubChem CID: 329060

CALCULATED PROPERTIES

• Acid pKa: 3.1720018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4620875
• LogD (pH = 7.4): 0.31539145
• Log P: 3.7656364
• Molar Refractivity: 73.0917 cm^3
• Polarizability: 28.525856 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C(lit.); ca 162°C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 36/37/38-50/53
• Safety Statements: 26-36; 26-36-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C14H10Cl2O3

DETAILS

MP Biomedicals - 05224283

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 630020

Packaging
5 g in glass bottle