4-chloro(1,2,3,4,5,6-13C6)benzene-1,3-diol

• ChemBase ID: 164658
• Molecular Formular: C6H5ClO2
• Molecular Mass: 150.51162903
• Monoisotopic Mass: 150.01793611
• SMILES: [13cH]1[13cH][13c]([13c]([13cH][13c]1O)O)Cl
• Canonical SMILES: O[13c]1[13cH][13cH][13c]([13c]([13cH]1)O)Cl
• InChI: InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: JQVAPEJNIZULEK-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro(1,2,3,4,5,6-^1^3C₆)benzene-1,3-diol
• IUPAC Traditional name: 4-chloro(1,2,3,4,5,6-^1^3C₆)benzene-1,3-diol
• Synonyms: 4-Chloro-1,3-benzenediol-1,2,3,4,5,6-13C6; 2,4-Dihydroxychlorobenzene-13C6; 4-Chloro-1,3-dihydroxybenzene-13C6; 4-Chlororesorcin-13C6; 6-Chlororesorcinol-13C6; p-Chlororesorcinol-13C6; 4-Chloro Resorcinol-13C6

Database IDs

• CAS Number: 953390-32-4
• PubChem SID: 162258793
• PubChem CID: 11994989

CALCULATED PROPERTIES

• Acid pKa: 7.9317765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9685674
• LogD (pH = 7.4): 1.8587943
• Log P: 1.9701599
• Molar Refractivity: 34.8246 cm^3
• Polarizability: 13.46787 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Ethyl Ether; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator