3-bromo-5-methoxypyridine

• ChemBase ID: 10548
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(cncc(c1)OC)Br
• Canonical SMILES: COc1cc(Br)cnc1
• InChI: InChI=1S/C6H6BrNO/c1-9-6-2-5(7)3-8-4-6/h2-4H,1H3
• InChIKey: FZWUIWQMJFAWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxypyridine
• IUPAC Traditional name: 3-bromo-5-methoxypyridine
• Synonyms: 5-Bromo-3-methoxypyridine; 3-Bromo-5-methoxypyridine; 3-Bromo-5-methoxypyridine; 3-Bromo-5-methoxy-pyridine; 3-Bromo-5-hydroxymethylpyridine; 3-Bromo-5-pyridinemethanol; 3-溴-5-甲氧基吡啶; 3-溴-5-甲氧吡啶; 3-溴-5-吡啶甲醇

Database IDs

• CAS Number: 37669-64-0; 50720-12-2
• MDL Number: MFCD03265757; MFCD00234169
• PubChem SID: 160973855; 24882451
• PubChem CID: 817163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3651536
• LogD (pH = 7.4): 1.3666358
• Log P: 1.3666548
• Molar Refractivity: 37.9871 cm^3
• Polarizability: 14.852668 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33°C; 31-35 °C(lit.); 31-35°C
• Flash Point: 102 °C; 102°C(216°F); 215.6 °F

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38; 36/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280G-P264-P305+P351+P338; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrNO

DETAILS

Sigma Aldrich - 631817

Packaging
1, 5 g in glass bottle