6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase ID: 250525
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: C1(C(=O)O)Cc2c(OC1)ccc(c2)Cl
• Canonical SMILES: OC(=O)C1Cc2cc(Cl)ccc2OC1
• InChI: InChI=1S/C10H9ClO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-2,4,7H,3,5H2,(H,12,13)
• InChIKey: UTLYAMDODADLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: 6-chlorochromane-3-carboxylic acid; 6-CHLORO-CHROMAN-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 164265-01-4
• MDL Number: MFCD04114612
• PubChem SID: 164306435
• PubChem CID: 16226776

CALCULATED PROPERTIES

• Acid pKa: 3.6122723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39921045
• LogD (pH = 7.4): -1.0559891
• Log P: 2.2827284
• Molar Refractivity: 51.3225 cm^3
• Polarizability: 20.085339 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.491

Product Information

• Purity: 95%; 98%