4-methoxybenzene-1,2-diamine

• ChemBase ID: 34771
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(cc(ccc1N)OC)N
• Canonical SMILES: COc1ccc(c(c1)N)N
• InChI: InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
• InChIKey: AGAHETWGCFCMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1,2-diamine
• IUPAC Traditional name: 4-methoxybenzene-1,2-diamine
• Synonyms: 2-Amino-4-methoxyphenylamine; 4-Methoxybenzene-1,2-diamine; 3,4-Diaminoanisole; 3,4-Diaminoanisole; 4-Methoxy-o-phenylenediamine; 4-Methoxy-1,2-benzenediamine; ,2-Diamino-4-methoxybenzene; p-Methoxy-o-phenylenediamine; 4-Methoxy-2-aminoaniline; 4-甲氧基邻苯二胺

Database IDs

• CAS Number: 102-51-2
• MDL Number: MFCD00047837
• PubChem SID: 160998078
• PubChem CID: 153404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.052331187
• LogD (pH = 7.4): 0.15622127
• Log P: 0.15772264
• Molar Refractivity: 41.922 cm^3
• Polarizability: 15.124485 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Dark Brownish Black Solid
• Melting Point: 46-50°C; 46-50°C

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere
• Storage Warning: Air & Light Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold; IRRITANT
• RTECS: ST2690000
• 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: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 98%