4-chloro-5-methoxybenzene-1,2-diamine

• ChemBase ID: 61639
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: c1c(c(cc(c1Cl)OC)N)N
• Canonical SMILES: COc1cc(N)c(cc1Cl)N
• InChI: InChI=1S/C7H9ClN2O/c1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,9-10H2,1H3
• InChIKey: NYNSGFOMPNKBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxybenzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-5-methoxybenzene-1,2-diamine
• Synonyms: 4-Chloro-5-methoxybenzene-1,2-diamine

Database IDs

• CAS Number: 38608-06-9
• MDL Number: MFCD19982792
• PubChem SID: 162027380
• PubChem CID: 22477896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7468657
• LogD (pH = 7.4): 0.7615765
• Log P: 0.7617673
• Molar Refractivity: 46.7268 cm^3
• Polarizability: 17.030813 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Condition: Store at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%