4-methoxybenzene-1,3-diamine

• ChemBase ID: 157315
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: COc1ccc(cc1N)N
• Canonical SMILES: COc1ccc(cc1N)N
• InChI: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3
• InChIKey: BAHPQISAXRFLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1,3-diamine
• IUPAC Traditional name: 2,4 diaminoanisole
• Synonyms: 4-Methoxy-m-phenylenediamine; 2,4-Diaminoanisole; 4-甲氧基-间苯二胺; 2,4-二氨基苯甲醚

Database IDs

• CAS Number: 615-05-4
• EC Number: 210-406-1
• MDL Number: MFCD00007803
• Beilstein Number: 2085522
• PubChem SID: 162251452
• PubChem CID: 11976
• Color Index Number: 76050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25647333
• LogD (pH = 7.4): 0.14903498
• Log P: 0.15772264
• Molar Refractivity: 41.922 cm^3
• Polarizability: 15.125279 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: BZ8580500
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-22-51/53-68
• Safety Statements: 53-45-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H341-H350-H411
• GHS Precautionary statements: P201-P273-P281-P308 + P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard, for environmental analysis
• Linear Formula: CH3OC6H3(NH2)2