2-(4-chlorophenyl)-2-hydroxyacetic acid

• ChemBase ID: 76545
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: OC(c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
• InChIKey: BWSFWXSSALIZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (4-chlorophenyl)(hydroxy)acetic acid
• Synonyms: p-CHLOROMANDELIC ACID; (4-Chlorophenyl)(hydroxy)acetic acid; 4-Chloromandelic acid; 4-Chloro-α-hydroxyphenylacetic acid; 4-Chloro-DL-mandelic acid; 4-Chloro-alpha-hydroxyphenylacetic acid; 4-Chloromandelic acid; 2-(4-Chlorophenyl)-2-hydroxyacetic acid; 4-氯-α-羟基苯乙酸; 4-氯-DL-扁桃酸; 4-氯扁桃酸

Database IDs

• CAS Number: 492-86-4
• EC Number: 207-764-6
• MDL Number: MFCD00042724
• Beilstein Number: 1567759
• PubChem SID: 162041449; 24855021
• PubChem CID: 10299

CALCULATED PROPERTIES

• Acid pKa: 3.1539183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.82057804
• LogD (pH = 7.4): -1.9533223
• Log P: 1.4998803
• Molar Refractivity: 43.5086 cm^3
• Polarizability: 17.094133 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118 °C; 115-121°C; 117-122°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥85% (HPLC); 95+%; 98%
• Grade: technical
• Impurities: ≤15% 4-chlorobenzoic acid
• Empirical Formula (Hill Notation): C8H7ClO3

DETAILS

MP Biomedicals - 05202813

MP Biomedicals Rare Chemical collection