5-(4-bromophenyl)furan-2-carboxylic acid

• ChemBase ID: 121617
• Molecular Formular: C11H7BrO3
• Molecular Mass: 267.07548
• Monoisotopic Mass: 265.95785608
• SMILES: o1c(ccc1c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H7BrO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: MYPDSPQSFHXXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenyl)furan-2-carboxylic acid
• Synonyms: 5-(4-bromophenyl)furan-2-carboxylic acid; 5-(4-Bromophenyl)-2-furoic acid; 5-(4-溴苯基)-2-糠酸

Database IDs

• CAS Number: 52938-96-2
• MDL Number: MFCD00194276
• PubChem SID: 162215970; 24880435
• PubChem CID: 741099

CALCULATED PROPERTIES

• Molar Refractivity: 58.3416 cm^3
• Polarizability: 23.279055 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1394627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6931076
• LogD (pH = 7.4): -0.4284436
• Log P: 3.0270545

PROPERTIES

Physical Property

• Melting Point: 205-209 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H7BrO3

DETAILS

Sigma Aldrich - 568295

Packaging
1 g in glass bottle