4-chloro-6-fluoro-2H-chromene-3-carbaldehyde

• ChemBase ID: 7645
• Molecular Formular: C10H6ClFO2
• Molecular Mass: 212.6048432
• Monoisotopic Mass: 212.00403533
• SMILES: c1(ccc2c(c1)C(=C(CO2)C=O)Cl)F
• Canonical SMILES: Fc1cc2C(=C(COc2cc1)C=O)Cl
• InChI: InChI=1S/C10H6ClFO2/c11-10-6(4-13)5-14-9-2-1-7(12)3-8(9)10/h1-4H,5H2
• InChIKey: RBLLNXBYFXPIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-6-fluoro-2H-chromene-3-carbaldehyde
• Synonyms: 4-Chloro-6-fluoro-2H-benzopyran-3-carboxaldehyde; 4-Chloro-6-fluoro-2H-benzopyran-3-carboxaldehyde; 4-Chloro-6-fluoro-2H-benzopyran-3-carboxaldehyde 97%; 4-氯-6-氟-2H-苯并吡喃-3-甲醛

Database IDs

• CAS Number: 105799-69-7
• MDL Number: MFCD00084953
• PubChem SID: 160970952; 24878706
• PubChem CID: 737199

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7499201
• LogD (pH = 7.4): 1.7499201
• Log P: 1.7499201
• Molar Refractivity: 51.4008 cm^3
• Polarizability: 19.138258 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C; 84-88 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6ClFO2

DETAILS

Sigma Aldrich - 543721

Packaging
1 g in glass bottle