4-[(4-chlorophenyl)methyl]pyridine

• ChemBase ID: 295168
• Molecular Formular: C12H10ClN
• Molecular Mass: 203.6675
• Monoisotopic Mass: 203.05017701
• SMILES: c1cc(ccc1Cc1ccncc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Cc1ccncc1
• InChI: InChI=1S/C12H10ClN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-8H,9H2
• InChIKey: OHKBVLWPESSWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)methyl]pyridine
• IUPAC Traditional name: 4-[(4-chlorophenyl)methyl]pyridine
• Synonyms: 4-(4-Chlorobenzyl)pyridine; 4-(4-氯苄基)吡啶

Database IDs

• CAS Number: 4409-11-4
• EC Number: 224-560-2
• MDL Number: MFCD00006444
• Beilstein Number: 1367705
• PubChem SID: 180680699
• PubChem CID: 78124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2592304
• LogD (pH = 7.4): 3.448175
• Log P: 3.4514122
• Molar Refractivity: 58.4431 cm^3
• Polarizability: 22.648226 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-125°C/6mm
• Flash Point: >110°C(230°F)
• Density: 1.165
• Refractive Index: 1.5900

Safety Information

• RTECS: US7204100
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%