6-chloro-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 252087
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1c2c(cc(c1N)Cl)OCO2
• Canonical SMILES: Clc1cc2OCOc2cc1N
• InChI: InChI=1S/C7H6ClNO2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3,9H2
• InChIKey: BGIZUCQONQQINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 6-chloro-2H-1,3-benzodioxol-5-amine
• Synonyms: 6-chloro-1,3-benzodioxol-5-amine

Database IDs

• CAS Number: 76958-07-1
• MDL Number: MFCD07643211
• PubChem SID: 164307997
• PubChem CID: 6484116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3707545
• LogD (pH = 7.4): 1.3715874
• Log P: 1.371598
• Molar Refractivity: 41.3301 cm^3
• Polarizability: 15.872364 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.456

Product Information

• Purity: 95%