(2R)-1,2-dichloropropane

• ChemBase ID: 1475
• Molecular Formular: C3H6Cl2
• Molecular Mass: 112.98574
• Monoisotopic Mass: 111.98465555
• SMILES: C[C@@H](Cl)CCl
• Canonical SMILES: ClC[C@H](Cl)C
• InChI: InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1
• InChIKey: KNKRKFALVUDBJE-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1,2-dichloropropane
• IUPAC Traditional name: @1,2-dichloro-propane
• Synonyms: 1,2-Dichloro-Propane

Database IDs

• CAS Number: 78-87-5
• PubChem SID: 46508690; 160964934
• PubChem CID: 445768

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9170797
• LogD (pH = 7.4): 1.9170797
• Log P: 1.9170797
• Molar Refractivity: 25.0744 cm^3
• Polarizability: 9.977678 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.13
• LOG S: -1.73
• Solubility (Water): 2.11e+00 g/l

PROPERTIES

Physical Property

• Solubility: 2.8 mg/mL at 25 oC [HORVATH,AL (1982)]
• Hydrophobicity(logP): 1.98 [SANGSTER (1994)]

DETAILS

DrugBank - DB01701

Drug information: experimental