2-bromo-3-methylpyridine

• ChemBase ID: 16367
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: n1c(Br)c(ccc1)C
• Canonical SMILES: Cc1cccnc1Br
• InChI: InChI=1S/C6H6BrN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3
• InChIKey: PZSISEFPCYMBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylpyridine
• IUPAC Traditional name: 2-bromo-3-methylpyridine
• Synonyms: 2-Bromo-3-picoline; 2-Bromo-3-methylpyridine; 2-Bromo-3-methylpyridine; 2-溴-3-甲基吡啶

Database IDs

• CAS Number: 3430-17-9
• EC Number: 000-000-0
• MDL Number: MFCD00239380
• Beilstein Number: 107896
• PubChem SID: 160979674; 24868382
• PubChem CID: 220832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.243127
• LogD (pH = 7.4): 2.2432675
• Log P: 2.2432694
• Molar Refractivity: 37.4073 cm^3
• Polarizability: 14.069629 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218-219 °C(lit.); 218-219°C; 218-219°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.544; 1.544 g/mL at 25 °C(lit.)
• Refractive Index: 1.5680; 1.5695; n20/D 1.568(lit.)
• Hydrophobicity(logP): 2.091

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H6BrN

DETAILS

Sigma Aldrich - 448109

Packaging
25 mL in poly bottle
5 mL in glass bottle