1-(4-Methoxyphenyl)cyclohexanecarbonitrile

HCID 98629

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Basic information

CAS: 36263-51-1
Standard SMILES: COc1ccc(C2(C#N)CCCCC2)cc1
InChIKey: YQXUSXSQFVWPRQ-UHFFFAOYSA-N
Molecular formula: C14H17NO
Average molar mass: 215.29 g/mol
Monoisotopic mass: 215.13101416

Names & identifiers

Preferred name: 1-(4-Methoxyphenyl)cyclohexanecarbonitrile
IUPAC: 1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
English name: 1-(4-Methoxyphenyl)-1-cyclohexanecarbonitrile
Molecular formula: C14H17NO
Molecular weight: 215.29

Names & synonyms

1-(4-Methoxyphenyl)cyclohexanecarbonitrile36263-51-11-(4-Methoxyphenyl)-1-cyclohexanecarbonitrileZY7BW6G2DCEINECS 252-938-7NSC-155171DTXSID80189802NSC 155171RefChem:74522DTXCID00112293252-938-7YQXUSXSQFVWPRQ-UHFFFAOYSA-N

Show more names

LABOTEST-BB LT004409011-(4-methoxyphenyl)cyclohexanemethylnitrile1-(4-Methoxyphenyl)-1-cyclohexanecarbonitrile,95%1-(4-Methoxyphenyl)cyclohexane-1-carbonitrile - [M93421]

1-(4-methoxyphenyl)cyclohexane-1-carbonitrileMFCD00021282Cyclohexanecarbonitrile, 1-(4-methoxyphenyl)-NSC155171UNII-ZY7BW6G2DC4-(1-Cyanocyclohexyl)anisoleSCHEMBL1020841ALBB-005920

Database identifiers

CAS: 36263-51-1
PubChem CID: 98629
DTXSID: DTXSID80189802
UNII: ZY7BW6G2DC
EC Number: 252-938-7
Nikkaji: J126.350A

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 264

Physicochemical properties

Melting point: 40 · 40-45 °C
Boiling point: 176 · 176-179 °C (2 mmHg)
Density: 1.0778 · 1.0778
refractive index: 1.53 · 1.5300 (estimate)
storage temp.: Store at Room Tem.
Appearance: off-white solid
BRN: 2941304 · 2941304
FDA UNII: 7 BW6G2DC · ZY7BW6G2DC
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H331
Precautionary statements: 261 · P261-P280h-P304+P340-P311a-P405-P501a
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 24 · 24/25
RIDADR: 3276 · 3276
HazardClass: 6.1 · 6.1
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.