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

• ChemBase ID: 37059
• Molecular Formular: C10H5ClO3
• Molecular Mass: 208.5979
• Monoisotopic Mass: 207.9927217
• SMILES: c1(ccc2c(c1)c(=O)c(co2)C=O)Cl
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C10H5ClO3/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-5H
• InChIKey: LIGLNCRTMDRUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-4-oxochromene-3-carbaldehyde
• Synonyms: 6-Chloro-3-formylchromone; 6-Chloro-4-oxo-4H-chromene-3-carbaldehyde; 6-Chloro-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 6-Chloro-3-formylchromone; 6-氯-4-氧-4H-1-苯并吡喃-3-甲醛; 6-氯-3-甲酰基色酮

Database IDs

• CAS Number: 42248-31-7
• MDL Number: MFCD00139138
• PubChem SID: 161000366; 24863969
• PubChem CID: 463777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.702152
• LogD (pH = 7.4): 1.702152
• Log P: 1.702152
• Molar Refractivity: 51.2418 cm^3
• Polarizability: 19.451479 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168 °C(lit.); 166-168°C
• Partition Coefficient: 1.363

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H5ClO3