(6-chloro-2H-1,3-benzodioxol-5-yl)methanamine

• ChemBase ID: 52946
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(cc2c(cc1Cl)OCO2)CN
• Canonical SMILES: NCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C8H8ClNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,3-4,10H2
• InChIKey: NYLLTMJTQBUNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-2H-1,3-benzodioxol-5-yl)methanamine
• IUPAC Traditional name: (6-chloro-2H-1,3-benzodioxol-5-yl)methanamine
• Synonyms: (6-Chlorobenzo[d][1,3]dioxol-5-yl)methanamine

Database IDs

• CAS Number: 558453-64-8
• MDL Number: MFCD17011840
• PubChem SID: 162057709
• PubChem CID: 22069232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6043401
• LogD (pH = 7.4): -0.36957666
• Log P: 1.3262924
• Molar Refractivity: 45.1031 cm^3
• Polarizability: 18.059351 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%