2-amino-6H-benzo[c]chromen-6-one

• ChemBase ID: 149917
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: c1ccc2c(c1)c1cc(ccc1oc2=O)N
• Canonical SMILES: Nc1ccc2c(c1)c1ccccc1c(=O)o2
• InChI: InChI=1S/C13H9NO2/c14-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(15)16-12/h1-7H,14H2
• InChIKey: DGSQFJGGUZPEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 2-aminobenzo[c]chromen-6-one
• Synonyms: 2-Amino-6H-dibenzo[b,d]pyran-6-one; 6-Amino-3,4-benzocoumarin; 2-氨基-6H-二苯并[b,d]吡喃-6-酮; 6-氨基-3,4-苯并香豆素

Database IDs

• CAS Number: 83527-99-5
• MDL Number: MFCD00010828
• PubChem SID: 162244079; 24858079
• PubChem CID: 347218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0910828
• LogD (pH = 7.4): 2.0963342
• Log P: 2.0964015
• Molar Refractivity: 61.6395 cm^3
• Polarizability: 24.26769 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-191 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H9NO2

DETAILS

Sigma Aldrich - 300233

Packaging
100 mg in glass bottle