4-Cyanophenyl 4-Heptylbenzoate

Catalog Number

ACM38690765

Product Name

4-Cyanophenyl 4-Heptylbenzoate

Structure

CAS

38690-76-5

Category

Heterocyclic Organic Compound

Synonyms

4-Heptylbenzoic Acid 4-Cyanophenyl Ester

IUPAC Name

(4-cyanophenyl) 4-heptylbenzoate

Molecular Weight

321.42

Molecular Formula

C21H23NO2

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

MSDS

COA

Spec Sheet