3-(3-bromophenyl)prop-2-enoic acid

• ChemBase ID: 35879
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: C(=O)(/C=C/c1cc(Br)ccc1)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)Br
• InChI: InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
• InChIKey: YEMUSDCFQUBPAL-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)prop-2-enoic acid; (2E)-3-(3-bromophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3-bromophenyl)prop-2-enoic acid; M-bromocinnamic acid
• Synonyms: m-BROMO CINNAMIC ACID; 3-(3-Bromophenyl)acrylic acid; 3-(3-Bromophenyl)prop-2-enoic acid; 3-Bromocinnamic acid 97%; 3-(3-Bromophenyl)acrylic acid; (2E)-3-(3-Bromophenyl)acrylic acid; 3-Bromocinnamic acid, predominantly trans; trans-3-Bromocinnamic acid; 3-溴肉桂酸，主要为反式; 反式-3-溴肉桂酸

Database IDs

• CAS Number: 14473-91-7; 32862-97-8
• EC Number: 251-267-7
• MDL Number: MFCD00004382
• Beilstein Number: 2084230
• PubChem SID: 160999186; 24847380
• PubChem CID: 776461

CALCULATED PROPERTIES

• Acid pKa: 3.444157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85954726
• LogD (pH = 7.4): -0.48648497
• Log P: 2.9048388
• Molar Refractivity: 50.6827 cm^3
• Polarizability: 19.036312 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-178°C; 177-179 °C(lit.); 178-182°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: GD8420000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: false; 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: 95+%; 98%; 98+%
• Linear Formula: BrC6H4CH=CHCO2H

DETAILS

MP Biomedicals - 05223845

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 118931

Packaging
25 g in glass bottle