[2-(aminomethyl)phenyl]methanamine

• ChemBase ID: 141655
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1ccc(c(c1)CN)CN
• Canonical SMILES: NCc1ccccc1CN
• InChI: InChI=1S/C8H12N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,9-10H2
• InChIKey: GKXVJHDEWHKBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(aminomethyl)phenyl]methanamine
• IUPAC Traditional name: [2-(aminomethyl)phenyl]methanamine
• Synonyms: α,α′-Diamino-o-xylene; 1,2-Bis(aminomethyl)benzene; ortho-Phenylene-bis(methylamine); o-Xylylenediamine; α,α′-二氨基邻二甲苯; 1,2-双(氨甲基)苯; 邻亚苯二甲胺; 邻亚二甲苯二胺

Database IDs

• CAS Number: 17300-02-6
• MDL Number: MFCD06212556
• PubChem SID: 162235889
• PubChem CID: 431968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.714866
• LogD (pH = 7.4): -3.6642103
• Log P: 0.22478269
• Molar Refractivity: 43.0048 cm^3
• Polarizability: 17.104645 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥94.0% (GC); 95%
• Empirical Formula (Hill Notation): C8H12N2