2-oxo-2H-chromen-6-aminium chloride

• ChemBase ID: 302230
• Molecular Formular: C9H7ClNO2
• Molecular Mass: 196.61038
• Monoisotopic Mass: 196.01653115
• SMILES: c1cc(=O)oc2c1cc(cc2)[NH2+].[Cl-]
• Canonical SMILES: [NH2+]c1ccc2c(c1)ccc(=O)o2.[Cl-]
• InChI: InChI=1S/C9H7NO2.ClH/c10-7-2-3-8-6(5-7)1-4-9(11)12-8;/h1-5H,10H2;1H
• InChIKey: OSIGAIXSSYAHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-6-aminium chloride
• IUPAC Traditional name: 2-oxochromen-6-aminium chloride
• Synonyms: 6-Coumarinamine hydrochloride; 6-Aminocoumarin hydrochloride; 6-氨基香豆素.盐酸盐

Database IDs

• CAS Number: 63989-79-7
• MDL Number: MFCD00082671
• Beilstein Number: 3698955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9478479
• LogD (pH = 7.4): 0.9543501
• Log P: 0.9544337
• Molar Refractivity: 56.4798 cm^3
• Polarizability: 17.131516 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >260°C dec.

Safety Information

• RTECS: GN4930000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 97%