4-(trans-4-propylcyclohexyl) benzonitrile - CAS 61203-99-4
Catalog: |
BB053688 |
Product Name: |
4-(trans-4-propylcyclohexyl) benzonitrile |
CAS: |
61203-99-4 |
Synonyms: |
4-(TRANS-4'-N-PROPYLCYCLOHEXYL)BENZONITRILE; TRANS-4-(4'-N-PROPYLCYCLOHEXYL)-BENZONITRILE; 4-(4-propylcyclohexyl)-,trans-Benzonitrile; PCH3; trans-4-(4-Propylcyclohexyl)benzonitrile; trans-4-(4-propyl-cyclohexyl)-benzonitrile; trans-4-Propyl(4-cyanophenyl)cycl |
IUPAC Name: | 4-(4-propylcyclohexyl)benzonitrile |
Molecular Weight: | 227.35 |
Molecular Formula: | C16H21N |
Canonical SMILES: | CCCC1CCC(CC1)C2=CC=C(C=C2)C#N |
InChI: | InChI=1S/C16H21N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3/t13-,15- |
InChI Key: | XXUSEPRYHRDKFV-CTYIDZIISA-N |
Boiling Point: | 351.8±21.0 °C at 760 mmHg |
Melting Point: | 45°C |
Purity: | >98% by GC |
Density: | 1.0±0.1 g/cm3 |
Solubility: | soluble in Methanol |
Appearance: | White Powder |
Storage: | Sealed in dry. Room temperature. |
MDL: | MFCD04038799 |
Refractive Index: | 1.53 |
Precautionary Statement: | 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 + P310 + P330 : IF SWALLOWED: Immediately call a POISON CENTER/doctor. Rinse mouth.P302 + P352 + P312 : IF ON SKIN: Wash with plenty of water.Call a POISON CENTER/doctor if you feel unwell.P304 + P340 + P311 : IF INHALED: Remove person to fresh air and keep comfortable for breathing. Call a POISON CENTER/doctor.P403 + P233 : Store in a well-ventilated place. Keep container tightly closed.P405 : Store locked up. |
Signal Word: | Danger |
Complexity: | 259 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 227.167399674 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 227.167399674 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 23.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.5 |
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Cyclohexane
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