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4'-Methyl-2-cyanobiphenyl(CAS No. 114772-53-1)

4'-Methyl-2-cyanobiphenyl C14H11N (cas 114772-53-1) Molecular Structure

114772-53-1 Structure

Identification and Related Records

【Name】
4'-Methyl-2-cyanobiphenyl
【Iupac name】
2-(4-methylphenyl)benzonitrile
【CAS Registry number】
114772-53-1
【Synonyms】
2'-Cyano-4-methylbiphenyl
4-Methyl-2'-cyanobiphenyl
2-(4-Methylphenyl)benzonitrile
2-(p-Tolyl)benzonitrile
2-Cyano-4'-methyl-1,1'-biphenyl
2-Cyano-4'-methylbiphenyl
【EINECS(EC#)】
422-310-9
【Molecular Formula】
C14H11N (Products with the same molecular formula)
【Molecular Weight】
193.25
【Inchi】
InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3
【InChIKey】
ZGQVZLSNEBEHFN-UHFFFAOYSA-N
【Canonical SMILES】
CC1=CC=C(C=C1)C2=CC=CC=C2C#N
【MOL File】
114772-53-1.mol

Chemical and Physical Properties

【Appearance】
white crystalline powder
【Density】
1.09 g/cm3
【Melting Point】
49 °C
【Boiling Point】
356.8 °C at 760 mmHg
【Flash Point】
170.4 °C
【Water】
Insoluble in water
【Solubilities】
Insoluble in water
【Computed Properties】
Molecular Weight:193.24384 [g/mol]
Molecular Formula:C14H11N
XLogP3:3.8
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Exact Mass:193.089149
MonoIsotopic Mass:193.089149
Topological Polar Surface Area:23.8
Heavy Atom Count:15
Formal Charge:0
Complexity:241
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xn: Harmful;
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
22-26-36/37/39-36/37/45/57-20-36
【HazardClass】
9
【Hazard Note】

Irritant

【Safety】
Hazard Codes:?HarmfulXn,Xi
Risk Statements: 20/21/22-36/37/38-48/25/62/51/53-22?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R48/25/62/51/53:Danger of serious damage to health by prolonged exposure, Toxic if swallowed, Risk of impaired fertility and Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R22:Harmful if swallowed.
Safety Statements: 22-26-36/37/39-36/37/45/57-20-36?
S22:Do not breathe dust.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S36/37/45/57:Wear suitable protective clothing and gloves ,In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) ,Use appropriate container to avoid environmental contamination.?
S20:When using, do not eat or drink.?
S36:Wear suitable protective clothing.
RIDADR: 3276
Hazard Note: Irritant
HazardClass: 9
PackingGroup: III
【PackingGroup 】
III
【Transport】
3276
【Specification】

?4'-Methyl-2-cyanobiphenyl , its cas register number is 114772-53-1. It also can be called 4'-Methylbiphenyl-2-carbonitrile ; 2-Cyano-4'-methylbiphenyl .It is a?white crystalline powder.It insoluble in water.

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