(1R,3r,5S,7s)-tricyclo[3.3.1.03,7]nonane-3-carbonyl chloride

• ChemBase ID: 139846
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: C1[C@@H]2C[C@@H]3C[C@H]1C[C@@]3(C2)C(=O)Cl
• Canonical SMILES: ClC(=O)[C@]12C[C@H]3C[C@@H]2C[C@@H](C1)C3
• InChI: InChI=1S/C10H13ClO/c11-9(12)10-4-6-1-7(5-10)3-8(10)2-6/h6-8H,1-5H2/t6-,7+,8-,10-
• InChIKey: FEJBSNLESASJKD-WZXRXUJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3r,5S,7s)-tricyclo[3.3.1.0^3,^7]nonane-3-carbonyl chloride
• IUPAC Traditional name: (1R,3r,5S,7s)-tricyclo[3.3.1.0^3,^7]nonane-3-carbonyl chloride
• Synonyms: 3-Noradamantanoyl chloride; Hexahydro-2,5-methanopentalene-3a(1H)-carbonyl chloride; 3-Noradamantanecarbonyl chloride; 六氢-2,5-甲桥并戊二烯-3a(1H)-碳酰氯; 3-降金刚烷碳酰氯

Database IDs

• CAS Number: 67064-09-9
• PubChem SID: 162234094; 24885444
• PubChem CID: 11126955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4685373
• LogD (pH = 7.4): 2.4685373
• Log P: 2.4685373
• Molar Refractivity: 47.6458 cm^3
• Polarizability: 18.909842 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 108 °C; 226.4 °F
• Density: 1.165 g/mL at 25 °C
• Refractive Index: n20/D 1.5159

Safety Information

• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-52/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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 3261 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H13ClO

DETAILS

Sigma Aldrich - 678678

Packaging
1 g in glass bottle