5-bromo-2-propoxybenzonitrile

• ChemBase ID: 239951
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: c1(C#N)c(ccc(c1)Br)OCCC
• Canonical SMILES: CCCOc1ccc(cc1C#N)Br
• InChI: InChI=1S/C10H10BrNO/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6H,2,5H2,1H3
• InChIKey: JSDHBNHQZRXINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-propoxybenzonitrile
• IUPAC Traditional name: 5-bromo-2-propoxybenzonitrile
• Synonyms: 5-Bromo-2-n-propoxybenzonitrile; 5-bromo-2-propoxybenzonitrile; 5-溴-2-正丙氧基苯甲腈

Database IDs

• CAS Number: 279262-21-4
• MDL Number: MFCD02257401
• PubChem SID: 164295861
• PubChem CID: 19617739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3197536
• LogD (pH = 7.4): 3.3197536
• Log P: 3.3197536
• Molar Refractivity: 55.1382 cm^3
• Polarizability: 21.149105 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.789

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%