(1S,4R)-2-chlorobicyclo[2.2.1]heptane

• ChemBase ID: 148044
• Molecular Formular: C7H11Cl
• Molecular Mass: 130.61524
• Monoisotopic Mass: 130.05492803
• SMILES: C1C[C@H]2C[C@@H]1CC2Cl
• Canonical SMILES: ClC1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C7H11Cl/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7?/m1/s1
• InChIKey: PJWBUKHIZPKRJF-JEAXJGTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-2-chlorobicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4R)-2-chlorobicyclo[2.2.1]heptane
• Synonyms: exo-2-Chloronorbornane; 外-2-氯代降莰烷

Database IDs

• CAS Number: 765-91-3
• MDL Number: MFCD00167585
• PubChem SID: 24857665; 162242223
• PubChem CID: 12220913

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3789828
• LogD (pH = 7.4): 2.3789828
• Log P: 2.3789828
• Molar Refractivity: 34.9435 cm^3
• Polarizability: 13.983433 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-66.5 °C/30 mmHg(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4854(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H11Cl

DETAILS

Sigma Aldrich - 293547

Packaging
5 g in glass bottle