(1S,5R)-3-chlorobicyclo[3.2.1]oct-2-ene

• ChemBase ID: 147333
• Molecular Formular: C8H11Cl
• Molecular Mass: 142.62594
• Monoisotopic Mass: 142.05492803
• SMILES: C1C[C@H]2C[C@@H]1CC(=C2)Cl
• Canonical SMILES: ClC1=C[C@@H]2C[C@H](C1)CC2
• InChI: InChI=1S/C8H11Cl/c9-8-4-6-1-2-7(3-6)5-8/h4,6-7H,1-3,5H2/t6-,7+/m0/s1
• InChIKey: XLVAWKKCOIWHBT-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-chlorobicyclo[3.2.1]oct-2-ene
• IUPAC Traditional name: (1S,5R)-3-chlorobicyclo[3.2.1]oct-2-ene
• Synonyms: 3-Chlorobicyclo[3.2.1]oct-2-ene, mixture of endo and exo; 3-氯二环[3.2.1]辛基-2-烯（内型和外型异构体混合物）

Database IDs

• CAS Number: 35242-17-2
• MDL Number: MFCD00074798
• PubChem SID: 24856829; 162241523
• PubChem CID: 71311270

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4966583
• LogD (pH = 7.4): 2.4966583
• Log P: 2.4966583
• Molar Refractivity: 40.8878 cm^3
• Polarizability: 15.588484 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56 °C/10 mmHg(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 1.082 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5055(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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): C8H11Cl

DETAILS

Sigma Aldrich - 278769

Packaging
1 g in glass bottle