2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonyl chloride

• ChemBase ID: 122874
• Molecular Formular: C15H12ClNO
• Molecular Mass: 257.71488
• Monoisotopic Mass: 257.06074169
• SMILES: N1(C(=O)Cl)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: ClC(=O)N1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C15H12ClNO/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2
• InChIKey: COHHZMJBMIHLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonyl chloride; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carbonyl chloride
• IUPAC Traditional name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonyl chloride; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carbonyl chloride
• Synonyms: Iminodibenzyl-5-carbonyl chloride; 10,11-Dihydro-dibenz[b,f]azepine-5-carbonyl chloride; 10,11-dihydro-5H-dibenzo[b,f]azepine-5-carbonyl chloride; 10,11-Dihydro-5H-dibenz[b,f]azepine-5-carbonyl Chloride; 5-(Chlorocarbonyl)-10,11-dihydrodibenzazepine; 5-Chlorocarbonyl-10,11-dihydro-5H-dibenz[b,f]azepine; Iminodibenzyl 5-Carbonyl Chloride; 亚氨基二苄甲酰氯; 酰氯亚氨基二苄

Database IDs

• CAS Number: 33948-19-5
• EC Number: 251-756-5
• MDL Number: MFCD00012314
• PubChem SID: 162217227; 24858702
• PubChem CID: 118579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3028245
• LogD (pH = 7.4): 4.3028245
• Log P: 4.3028245
• Molar Refractivity: 72.8077 cm^3
• Polarizability: 27.59868 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Green Solid
• Melting Point: 121-124 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H12ClNO

DETAILS

Sigma Aldrich - 308943

Packaging
5 g in glass bottle

Toronto Research Chemicals - I408100

Carbamazepine intermediate.

REFERENCES

• Duart, M., et al.: J. Med. Chem., 48, 1260 (2005)