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

• ChemBase ID: 802929
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: [C@H]1(COc2ccc(cc2C1)Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1Cc2cc(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)/t7-/m0/s1
• InChIKey: UTLYAMDODADLNQ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: (3S)-6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: (3S)-6-CHLOROCHROMANE-3-CARBOXYLIC ACID

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

Product Information

• Purity: 98%