4,6-dichloro-2H-chromene-3-carbaldehyde

• ChemBase ID: 85994
• Molecular Formular: C10H6Cl2O2
• Molecular Mass: 229.05944
• Monoisotopic Mass: 227.97448479
• SMILES: O1CC(=C(c2c1ccc(c2)Cl)Cl)C=O
• Canonical SMILES: ClC1=C(COc2c1cc(Cl)cc2)C=O
• InChI: InChI=1S/C10H6Cl2O2/c11-7-1-2-9-8(3-7)10(12)6(4-13)5-14-9/h1-4H,5H2
• InChIKey: XEGONRKPLYJCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 4,6-dichloro-2H-chromene-3-carbaldehyde
• Synonyms: 4,6-Dichloro-2H-benzopyran-3-carboxaldehyde; 4,6-dichloro-2H-chromene-3-carboxaldehyde; 4,6-二氯-2H-苯并吡喃-3-甲醛

Database IDs

• CAS Number: 175205-58-0
• MDL Number: MFCD00084992
• PubChem SID: 24878946; 162073110
• PubChem CID: 1268280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.211263
• LogD (pH = 7.4): 2.211263
• Log P: 2.211263
• Molar Refractivity: 55.9892 cm^3
• Polarizability: 21.302725 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6Cl2O2

DETAILS

Sigma Aldrich - 548944

Packaging
1, 5 g in glass bottle