3-(aminomethyl)aniline

• ChemBase ID: 52256
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: NCc1cc(ccc1)N
• Canonical SMILES: NCc1cccc(c1)N
• InChI: InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2
• InChIKey: ZDBWYUOUYNQZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)aniline
• IUPAC Traditional name: 3-(aminomethyl)aniline
• Synonyms: 3-Aminobenzylamine; 3-Aminobenzylamine; (3-Aminophenyl)methylamine; 3-(Aminomethyl)aniline; 3-Aminobenzylamine; 3-氨基苄胺

Database IDs

• CAS Number: 4403-70-7
• EC Number: 412-230-2
• MDL Number: MFCD00078355
• PubChem SID: 162057019
• PubChem CID: 4628831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7439706
• LogD (pH = 7.4): -1.8934261
• Log P: 0.2700883
• Molar Refractivity: 39.2318 cm^3
• Polarizability: 14.85661 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-45 °C; 41-45°C
• Boiling Point: 134°C/4mm
• Flash Point: >110 °C; >110°C; >230 °F
• Hydrophobicity(logP): -0.133

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Harmful/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-51/53
• Safety Statements: 22-26-36/37/39-45-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C7H10N2

DETAILS

Sigma Aldrich - 721492

Packaging
5, 25 g in glass bottle