6-bromo-2-methylquinoline

• ChemBase ID: 8497
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c1(ccc2c(c1)ccc(n2)C)Br
• Canonical SMILES: Brc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C10H8BrN/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h2-6H,1H3
• InChIKey: SQRYQSKJZVQJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methylquinoline
• IUPAC Traditional name: 6-bromo-2-methylquinoline
• Synonyms: 6-Bromoquinaldine; 6-Bromo-2-methylquinoline; 6-Bromo-2-methylquinoline; 6-Bromoquinaldine; 6-溴-2-甲基喹啉

Database IDs

• CAS Number: 877-42-9
• MDL Number: MFCD00079724
• PubChem SID: 160971804; 24883640
• PubChem CID: 522885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0084624
• LogD (pH = 7.4): 3.0307317
• Log P: 3.0310233
• Molar Refractivity: 52.1936 cm^3
• Polarizability: 21.367168 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103°C; 100-105°C; 101 - 105°C; 101-105 °C(lit.); 102-104°C
• Hydrophobicity(logP): 3.454

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-42; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H334-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H8BrN

DETAILS

Sigma Aldrich - 649279

Packaging
5, 25 g in glass bottle