2-(5-bromo-1H-indol-3-yl)acetic acid

• ChemBase ID: 68202
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: [nH]1cc(c2cc(ccc12)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
• InChIKey: WTFGHMZUJMRWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-bromo-1H-indol-3-yl)acetic acid
• Synonyms: 5-Bromoindole-3-acetic acid; 5-Bromoindole-3-acetic acid; 2-(5-bromo-1H-indol-3-yl)acetic acid; 5-溴吲哚-3-乙酸

Database IDs

• CAS Number: 40432-84-6
• EC Number: 254-917-8
• MDL Number: MFCD00005637
• PubChem SID: 162033934; 24891937
• PubChem CID: 96734

CALCULATED PROPERTIES

• Acid pKa: 3.5024498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.48918933
• LogD (pH = 7.4): -0.8961437
• Log P: 2.4785087
• Molar Refractivity: 56.0749 cm^3
• Polarizability: 22.492088 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.); 143-145°C; 144-145°C dec.
• Hydrophobicity(logP): 2.435

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: false; 否
• 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: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H8BrNO2

DETAILS

Sigma Aldrich - B68720

Packaging
1 g in glass bottle
250 mg in glass bottle