4-Cyanophenyl 4-Heptylbenzoate

• CAS: 38690-76-5
• Catalog Number: ACM38690765
• Category: Other Products
• Molecular Weight: 321.42
• Molecular Formula: C21H23NO2
• Synonyms: 4-Heptylbenzoic Acid 4-Cyanophenyl Ester
• IUPAC Name: (4-cyanophenyl) 4-heptylbenzoate
• Canonical SMILES: CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
• InChI: InChI=1S/C21H23NO2/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7H2,1H3
• InChI Key: ZWAUTNYPKHVAEZ-UHFFFAOYSA-N
• Melting Point: 57 ºC
• Appearance: White to Light yellow powder to crystal
• Complexity: 409
• Condition To Avoid: Heat Sensitive
• Covalently-Bonded Unit Count: 1
• EC Number: 254-084-0
• Exact Mass: 321.172879g/mol
• Formal Charge: 0
• Hazard Statements: H302 + H312 + H332 : Harmful if swallowed, in contact with skin or if inhaled.H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Heavy Atom Count: 24
• MDL Number: MFCD00001817
• Monoisotopic Mass: 321.172879g/mol
• Precautionary Statements: P501 : Dispose of contents/ container to an approved waste disposal plant.P261 : Avoid breathing dust/ fume/ gas/ mist/ vapors/ spray.P270 : Do not eat, drink or smoke when using this product.P271 : Use only outdoors or in a well-ventilated area.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ protective clothing/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.P302 + P352 + P312 : IF ON SKIN: Wash with plenty of water.Call a POISON CENTER/doctor if you feel unwell.P304 + P340 + P312 : IF INHALED: Remove person to fresh air and keep comfortable for breathing. Call a POISON CENTER/doctor if you feel unwell.
• Rotatable Bond Count: 9
• Signal Word: Warning
• XLogP3: 6.6