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

• ChemBase ID: 149028
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1C[C@H]2C[C@@H]1C[C@@H]2OC=O
• Canonical SMILES: O=CO[C@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C8H12O2/c9-5-10-8-4-6-1-2-7(8)3-6/h5-8H,1-4H2/t6-,7+,8+/m1/s1
• InChIKey: SGXIEZNAOCVSKO-CSMHCCOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl formate
• IUPAC Traditional name: (1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl formate
• Synonyms: exo-2-Norbornyl formate; 外型-2-降冰片基甲酸酯

Database IDs

• CAS Number: 41498-71-9
• EC Number: 255-412-5
• MDL Number: MFCD00167398
• PubChem SID: 162243197; 24851572
• PubChem CID: 11869233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4168175
• LogD (pH = 7.4): 1.4168175
• Log P: 1.4168175
• Molar Refractivity: 36.5535 cm^3
• Polarizability: 14.784084 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-67 °C/16 mmHg(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 1.048 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)

Safety Information

• UN Number: 3272
• 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 3272 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H12O2

DETAILS

Sigma Aldrich - 192937

Packaging
50 g in glass bottle