3-(4-bromophenyl)propanoic acid

• ChemBase ID: 8924
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(CCc1ccc(cc1)Br)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
• InChIKey: NCSTWHYWOVZDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-bromophenyl)propanoic acid
• Synonyms: 3-(4-bromophenyl)propanoic acid; 3-(4-Bromophenyl)propionic acid; 3-(4-Bromophenyl)propionic acid; 3-(4-溴苯基)丙酸

Database IDs

• CAS Number: 1643-30-7
• MDL Number: MFCD01310793
• PubChem SID: 160972231; 24881582
• PubChem CID: 2735609

CALCULATED PROPERTIES

• Acid pKa: 3.4558358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79022473
• LogD (pH = 7.4): -0.5637955
• Log P: 2.8243153
• Molar Refractivity: 49.5894 cm^3
• Polarizability: 19.224394 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C; 133-136 °C(lit.); 133-136°C; 133-136°C
• Hydrophobicity(logP): 2.766

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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: 95%; 97%; 98%
• Linear Formula: BrC6H4CH2CH2CO2H

DETAILS

Sigma Aldrich - 595438

Packaging
1, 5 g in glass bottle