[(3-chlorophenyl)methyl](methyl)amine

• ChemBase ID: 101728
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: c1c(Cl)cccc1CNC
• Canonical SMILES: CNCc1cccc(c1)Cl
• InChI: InChI=1S/C8H10ClN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3
• InChIKey: ZPNLAQVYPIAHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chlorophenyl)methyl](methyl)amine
• IUPAC Traditional name: [(3-chlorophenyl)methyl](methyl)amine
• Synonyms: N-(3-chlorobenzyl)-N-methylamine; 3-Chloro-N-methylbenzylamine; 1-(3-Chlorophenyl)-N-MethylMethanaMine; 3-氯-N-甲基苄胺

Database IDs

• CAS Number: 39191-07-6
• EC Number: 254-343-8
• MDL Number: MFCD00045194
• PubChem SID: 162087610; 24882386
• PubChem CID: 122721

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0369271
• LogD (pH = 7.4): 0.060019176
• Log P: 2.1356394
• Molar Refractivity: 44.1108 cm^3
• Polarizability: 17.395733 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97 °C/0.6 mmHg(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 1.072 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5395(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-38-41
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%; TECH
• Empirical Formula (Hill Notation): C8H10ClN

DETAILS

Sigma Aldrich - 631116

Packaging
1, 5 g in glass bottle