(1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbaldehyde

• ChemBase ID: 147191
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: C1[C@@H]2CC([C@H]1C=C2)C=O
• Canonical SMILES: O=CC1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C8H10O/c9-5-8-4-6-1-2-7(8)3-6/h1-2,5-8H,3-4H2/t6-,7+,8?/m1/s1
• InChIKey: AJIBZRIAUXVGQJ-KVARREAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
• IUPAC Traditional name: (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
• Synonyms: 5-Norbornene-2-carboxaldehyde; Bicyclo[2.2.1]hept-5-ene-2-carboxaldehyde; 5-降冰片烯-2-甲醛; 双环[2.2.1]庚-5-烯-2-甲醛

Database IDs

• CAS Number: 5453-80-5
• EC Number: 226-698-9
• MDL Number: MFCD00167568
• Beilstein Number: 1363813
• PubChem SID: 24848592; 162241382; 24846911
• PubChem CID: 12039384

CALCULATED PROPERTIES

• Acid pKa: 16.490486
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0353622
• LogD (pH = 7.4): 1.0353622
• Log P: 1.0353622
• Molar Refractivity: 36.7311 cm^3
• Polarizability: 13.837097 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-70 °C/12 mmHg(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 1.03 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.490; n20/D 1.490(lit.)

Safety Information

• UN Number: 1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• 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 1989 3/PG 3

Product Information

• Purity: ≥90% (GC); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C8H10O

DETAILS

Sigma Aldrich - 109371

Packaging
25 g in glass bottle