(1S,4R)-bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 3208
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: O=C1C[C@@H]2CC[C@H]1C2
• Canonical SMILES: O=C1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m1/s1
• InChIKey: KPMKEVXVVHNIEY-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: @norcamphor; norcamphor
• Synonyms: Norcamphor; 2-Norbornanone; Bicyclo[2.2.1]heptan-2-one; Norcamphor; 2-降冰片醇; 双环[2.2.1]庚-2-酮; 降樟脑

Database IDs

• CAS Number: 497-38-1
• EC Number: 207-846-1
• MDL Number: MFCD00074823
• Beilstein Number: 1209657
• PubChem SID: 24897635; 46505439; 160966651; 24886490
• PubChem CID: 11789152

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.4099051
• Log P: 1.4099051
• Molar Refractivity: 30.9673 cm^3
• Polarizability: 12.236553 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4099051

ALOGPS 2.1

• Log P: 1.4
• LOG S: -1.11
• Solubility (Water): 8.51e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 91-96 °C; 93-96 °C(lit.)
• Boiling Point: 168-172 °C(lit.)
• Flash Point: 33 °C; 91.4 °F

Safety Information

• RTECS: RB7680000
• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H10O

DETAILS

DrugBank - DB03540

Drug information: experimental

Sigma Aldrich - N32601

Frequently Asked Questions
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Packaging
5, 25, 100 g in glass bottle