5-bromo-1-methyl-1H-indole

• ChemBase ID: 88986
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: n1(ccc2c1ccc(c2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C9H8BrN/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,1H3
• InChIKey: SBOITLSQLQGSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1H-indole
• IUPAC Traditional name: 5-bromo-1-methylindole
• Synonyms: 5-Bromo-1-methyl-1H-indole; N-Methyl-5-bromoindole; 5-Bromo-1-methyl-1H-indole; 5-Bromo-1-methylindole; 5-溴-1-甲基-1H-吲哚; 5-溴-1-甲基吲哚

Database IDs

• CAS Number: 10075-52-2
• MDL Number: MFCD00159857
• PubChem SID: 162075872
• PubChem CID: 285757

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0644364
• LogD (pH = 7.4): 3.0644364
• Log P: 3.0644364
• Molar Refractivity: 49.664 cm^3
• Polarizability: 19.960194 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H8BrN

DETAILS

Sigma Aldrich - 718300

Packaging
5 g in glass bottle