1-(4-chlorophenyl)cyclobutane-1-carbonitrile

• ChemBase ID: 149982
• Molecular Formular: C11H10ClN
• Molecular Mass: 191.6568
• Monoisotopic Mass: 191.05017701
• SMILES: c1cc(ccc1C1(CCC1)C#N)Cl
• Canonical SMILES: N#CC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
• InChIKey: XQONXPWVIZZJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-(4-chlorophenyl)cyclobutane-1-carbonitrile
• Synonyms: 1-(4-Chlorophenyl)cyclobutanecarbonitrile; 1-(p-Chlorophenyl)cyclobutanecarbonitrile; NSC 154613; 1-(4-Chlorophenyl)cyclobutane Carbonitrile; 1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile; 1-(4-Chlorophenyl)-1-cyanocyclobutane; 1-(4-氯苯基)-1-氰基环丁烷; 1-(4-氯苯基)-1-环丁烷腈

Database IDs

• CAS Number: 28049-61-8
• EC Number: 248-799-7
• MDL Number: MFCD00065239
• PubChem SID: 162244144; 24849843
• PubChem CID: 98621

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.352831
• LogD (pH = 7.4): 3.352831
• Log P: 3.352831
• Molar Refractivity: 53.024 cm^3
• Polarizability: 20.50343 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil
• Boiling Point: 168-169°C/20mmHg.; 295 °C(lit.); 295°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.137; 1.137 g/mL at 25 °C(lit.)
• Refractive Index: 1.548; n20/D 1.548(lit.)

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/38
• Safety Statements: 36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 97+%
• Linear Formula: ClC6H4C4H6CN

DETAILS

Sigma Aldrich - 160008

Packaging
25 g in glass bottle

Toronto Research Chemicals - C379510

An intermediate in the preparation of Sibutramine and respective metabolites

REFERENCES

• Radhakrishna, T., et al.: J. Pharm. Biomed. Anal., 22, 627 (2000)
• Taubmann, C., et al.: Macromol. Biosci., 5, 603 (2000)