2-(4-bromophenyl)-2-hydroxyacetic acid

• ChemBase ID: 15081
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1c(ccc(c1)C(C(=O)O)O)Br
• Canonical SMILES: OC(c1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
• InChIKey: BHZBRPQOYFDTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: p-bromomandelic acid
• Synonyms: 4-Bromomandelic acid; 4-Bromo-alpha-hydroxyphenylacetic acid; 4-Bromomandelic acid, tech; p-BROMOMANDELIC ACID; 4-Bromo-α-hydroxyphenylacetic acid; 4-Bromo-DL-mandelic acid; 2-(4-bromophenyl)-2-hydroxyacetic acid; 4-Bromomandelic acid; 4-溴-α-羟基苯乙酸; 4-溴-DL-扁桃酸; 4-溴扁桃酸

Database IDs

• CAS Number: 6940-50-7
• EC Number: 230-085-1
• MDL Number: MFCD00004232
• Beilstein Number: 1567909
• Merck Index: 141424
• PubChem SID: 160978388; 24850492
• PubChem CID: 97930

CALCULATED PROPERTIES

• Acid pKa: 2.60373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1413743
• LogD (pH = 7.4): -1.8420048
• Log P: 1.6645882
• Molar Refractivity: 46.3266 cm^3
• Polarizability: 18.131357 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119°C; 115-119°C; 116 - 118°C; 116-118 °C(lit.); 116-118°C
• Hydrophobicity(logP): 1.365

Safety Information

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

Product Information

• Purity: ≥90% (HPLC); 95%; 97%; 98%; 98+%
• Grade: technical
• Linear Formula: BrC6H4CH(OH)CO2H

DETAILS

MP Biomedicals - 05206793

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 17520

Packaging
10 g in glass bottle