2-amino-6-chloro-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 84972
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: o1c(c(c(=O)c2cc(ccc12)Cl)C=O)N
• Canonical SMILES: O=Cc1c(N)oc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C10H6ClNO3/c11-5-1-2-8-6(3-5)9(14)7(4-13)10(12)15-8/h1-4H,12H2
• InChIKey: GCFVPLUXLQEQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 2-amino-6-chloro-4-oxochromene-3-carbaldehyde
• Synonyms: 2-Amino-6-chloro-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 2-Amino-6-chloro-3-formylchromone; 2-amino-6-chloro-4-oxo-4H-chromene-3-carboxaldehyde; 2-氨基-6-氯-4-氧代-4H-1-苯并吡喃-3-甲醛; 2-氨基-6-氯-3-甲酰色酮

Database IDs

• CAS Number: 68301-77-9
• MDL Number: MFCD00139140
• PubChem SID: 162072088; 24865078
• PubChem CID: 689030

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2009449
• LogD (pH = 7.4): 1.2009526
• Log P: 1.2009528
• Molar Refractivity: 64.1778 cm^3
• Polarizability: 20.612257 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C10H6ClNO3

DETAILS

Sigma Aldrich - 402354

Packaging
1 g in glass bottle