7-bromo-2-methyl-1H-indole

• ChemBase ID: 151497
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: Cc1cc2cccc(c2[nH]1)Br
• Canonical SMILES: Cc1cc2c([nH]1)c(Br)ccc2
• InChI: InChI=1S/C9H8BrN/c1-6-5-7-3-2-4-8(10)9(7)11-6/h2-5,11H,1H3
• InChIKey: YFEGQGALXHJBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-methyl-1H-indole
• IUPAC Traditional name: 7-bromo-2-methyl-1H-indole
• Synonyms: 7-Bromo-2-methylindole; 7-溴-2-甲基吲哚

Database IDs

• CAS Number: 302912-38-5
• MDL Number: MFCD02683530
• PubChem SID: 162245650; 24874448
• PubChem CID: 4413081

CALCULATED PROPERTIES

• Acid pKa: 15.705664
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0403218
• LogD (pH = 7.4): 3.0403218
• Log P: 3.0403218
• Molar Refractivity: 49.917 cm^3
• Polarizability: 19.969429 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 285 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.472 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.642(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H8BrN

DETAILS

Sigma Aldrich - 524867

Packaging
1, 5 g in glass bottle