(1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl dichloride

• ChemBase ID: 146818
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: C1[C@@H]2C=C[C@H]1[C@H]([C@@H]2C(=O)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)Cl)C2
• InChI: InChI=1S/C9H8Cl2O2/c10-8(12)6-4-1-2-5(3-4)7(6)9(11)13/h1-2,4-7H,3H2/t4-,5+,6-,7-/m1/s1
• InChIKey: KANQIAARVSWKKG-XZBKPIIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl dichloride
• IUPAC Traditional name: (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl dichloride
• Synonyms: trans-5-Norbornene-2,3-dicarbonyl chloride; trans-3,6-Endomethylene-1,2,3,6-tetrahydrophthaloyl chloride; 反-3,6-内亚甲基-1,2,3,6-四氢邻苯二甲酰氯; 反式-3,6-桥-亚甲基-1,2,3,6-四氢邻苯二甲酰氯

Database IDs

• CAS Number: 4582-21-2
• EC Number: 224-967-5
• MDL Number: MFCD00167567
• PubChem SID: 24847158; 162241010
• PubChem CID: 56846544

CALCULATED PROPERTIES

• Acid pKa: 18.01999
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4833822
• LogD (pH = 7.4): 1.4833822
• Log P: 1.4833822
• Molar Refractivity: 51.6134 cm^3
• Polarizability: 19.606146 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-118 °C/11 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.349 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.517(lit.)

Safety Information

• RTECS: RB8225000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 23-26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8Cl2O2

DETAILS

Sigma Aldrich - 114154

Packaging
25, 100 g in glass bottle