7-chloro-1,3-benzoxazol-2-amine

• ChemBase ID: 309397
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: n1c(oc2c1cccc2Cl)N
• Canonical SMILES: Nc1nc2c(o1)c(Cl)ccc2
• InChI: InChI=1S/C7H5ClN2O/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H,(H2,9,10)
• InChIKey: ZNJCQBBJHFLQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,3-benzoxazol-2-amine
• IUPAC Traditional name: benzoxazole, 2-amino-7-chloro-
• Synonyms: 7-chloro-1,3-benzoxazol-2-amine

Database IDs

• CAS Number: 64037-11-2
• MDL Number: MFCD01664219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7789845
• LogD (pH = 7.4): 1.7792308
• Log P: 1.7792342
• Molar Refractivity: 41.7016 cm^3
• Polarizability: 16.863241 Å^3
• Polar Surface Area: 52.05 Å^2