(3R,5S,7s)-adamantane-1-carbonyl chloride

• ChemBase ID: 149059
• Molecular Formular: C11H15ClO
• Molecular Mass: 198.6892
• Monoisotopic Mass: 198.08114278
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)C(=O)Cl
• Canonical SMILES: ClC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C11H15ClO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2/t7-,8+,9-,11-
• InChIKey: MIBQYWIOHFTKHD-KJZNFTALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-adamantane-1-carbonyl chloride
• IUPAC Traditional name: (3R,5S,7s)-adamantane-1-carbonyl chloride
• Synonyms: 1-Adamantanecarbonyl chloride; 1-金刚烷甲酰氯

Database IDs

• CAS Number: 2094-72-6
• EC Number: 218-252-7
• MDL Number: MFCD00074724
• Beilstein Number: 389960
• PubChem SID: 162243228; 24845203; 24847343
• PubChem CID: 98915

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.913106
• LogD (pH = 7.4): 2.913106
• Log P: 2.913106
• Molar Refractivity: 52.2468 cm^3
• Polarizability: 20.744286 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51 °C; 49-51 °C(lit.)
• Boiling Point: 135-136 °C/10 mmHg(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (T); 95%
• Grade: puriss.
• Empirical Formula (Hill Notation): C11H15ClO

DETAILS

Sigma Aldrich - 117722

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 01820

Application
Stable activating agent for the automated DNA synthesis from hydrogen phosphonate monomers