(3R,5S,7s)-1-chloroadamantane

• ChemBase ID: 147940
• Molecular Formular: C10H15Cl
• Molecular Mass: 170.6791
• Monoisotopic Mass: 170.08622816
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)Cl
• Canonical SMILES: Cl[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C10H15Cl/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2/t7-,8+,9-,10-
• InChIKey: OZNXTQSXSHODFR-CHIWXEEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-1-chloroadamantane
• IUPAC Traditional name: (3R,5S,7s)-1-chloroadamantane
• Synonyms: 1-Chloroadamantane; 1-氯金刚烷

Database IDs

• CAS Number: 935-56-8
• EC Number: 213-305-0
• MDL Number: MFCD00075627
• PubChem SID: 24857744; 162242121
• PubChem CID: 64154

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.927421
• LogD (pH = 7.4): 2.927421
• Log P: 2.927421
• Molar Refractivity: 46.9291 cm^3
• Polarizability: 18.777433 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H15Cl

DETAILS

Sigma Aldrich - 294861

Packaging
5, 25 g in glass bottle