3-methoxybenzene-1,2-diamine

• ChemBase ID: 297341
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: COc1cccc(c1N)N
• Canonical SMILES: COc1cccc(c1N)N
• InChI: InChI=1S/C7H10N2O/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,8-9H2,1H3
• InChIKey: BFLWXPJTAKXXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzene-1,2-diamine
• IUPAC Traditional name: 3-methoxybenzene-1,2-diamine
• Synonyms: 2,3-Diaminoanisole; 3-Methoxy-o-phenylenediamine; 2,3-Diaminoanisol

Database IDs

• CAS Number: 37466-89-0
• MDL Number: MFCD08276903
• PubChem SID: 180682872
• PubChem CID: 184268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11971061
• LogD (pH = 7.4): 0.15722257
• Log P: 0.15772264
• Molar Refractivity: 41.922 cm^3
• Polarizability: 15.126521 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-40°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• 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: 96%; 97%