bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

• ChemBase ID: 79394
• Molecular Formular: C9H7N
• Molecular Mass: 129.15858
• Monoisotopic Mass: 129.05784923
• SMILES: N#CC1c2c(cccc2)C1
• Canonical SMILES: N#CC1Cc2c1cccc2
• InChI: InChI=1S/C9H7N/c10-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5H2
• InChIKey: FJIDKRPZJBUHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile; bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
• IUPAC Traditional name: bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile; bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
• Synonyms: bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile; 1-Benzocyclobutenecarbonitrile; 1-氰基苯并环丁烯

Database IDs

• CAS Number: 6809-91-2
• MDL Number: MFCD00001350
• PubChem SID: 24859475; 162044157
• PubChem CID: 138838

CALCULATED PROPERTIES

• Acid pKa: 14.519763
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8170561
• LogD (pH = 7.4): 1.8170561
• Log P: 1.8170561
• Molar Refractivity: 39.5574 cm^3
• Polarizability: 14.9712305 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88 °C/1.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.055 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5479(lit.)
• Hydrophobicity(logP): 1.569

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95%; 95%
• Empirical Formula (Hill Notation): C9H7N

DETAILS

Sigma Aldrich - 324892

Packaging
1 g in glass bottle
250 mg in glass bottle