5-bromo-1H-indole-3-carbaldehyde

• ChemBase ID: 12386
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: [nH]1cc(c2cc(ccc12)Br)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
• InChIKey: PEENKJZANBYXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-1H-indole-3-carbaldehyde
• Synonyms: 5-bromo-1H-indole-3-carbaldehyde; 5-Bromo-3-formylindole; 5-Bromoindole-3-carboxaldehyde 97%; 5-Bromoindole-3-carboxyaldehyde; 5-Bromoindole-3-carboxaldehyde; 5-BROMOINDOLE-3-CARBOXALDEHYDE; 5-溴吲哚-3-甲醛

Database IDs

• CAS Number: 877-03-2
• EC Number: 212-884-7
• MDL Number: MFCD00152016
• Beilstein Number: 124725
• PubChem SID: 160975693; 24874042
• PubChem CID: 70137

CALCULATED PROPERTIES

• Acid pKa: 13.456881
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5532627
• LogD (pH = 7.4): 2.5532625
• Log P: 2.5532627
• Molar Refractivity: 51.3513 cm^3
• Polarizability: 20.151707 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-201°C; 204-206°C; 204-207 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C9H6BrNO

DETAILS

Sigma Aldrich - 518743

Packaging
5 g in glass bottle