4-Hydroxy-2,6-dimethylbenzonitrile

HCID 590183

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Basic information

CAS: 58537-99-8
Standard SMILES: Cc1cc(O)cc(C)c1C#N
InChIKey: KZEJTKHRBQWACL-UHFFFAOYSA-N
Molecular formula: C9H9NO
Average molar mass: 147.17 g/mol
Monoisotopic mass: 147.06841391

Names & identifiers

Preferred name: 4-Hydroxy-2,6-dimethylbenzonitrile
IUPAC: 4-hydroxy-2,6-dimethylbenzonitrile
English name: 4-HYDROXY-2,6-DIMETHYLBENZONITRILE
Molecular formula: C9H9NO
Molecular weight: 147.17

Names & synonyms

4-Hydroxy-2,6-dimethylbenzonitrile58537-99-8DTXSID70343512RefChem:523731DTXCID30294591875-173-62,6-Dimethyl-4-hydroxybenzonitrileMFCD00238591Benzonitrile, 4-hydroxy-2,6-dimethyl-4-hydroxy-2,6-dimethyl-benzonitrile4-Hydroxy-2,6-dimethylbenzonitrile #CS-W002579

Show more names

4-HYDROXY-2,6-DIMETHYLBENZONITRILE ---POWDER, 98%---4-Cyano-3,5-dimethylphenol, 2-Cyano-5-hydroxy-m-xylene

AC-4482PS-4472BP-10351SY018896EN300-3019704-hydroxy-2,6-dimethylbenzenecarbonitrile4-Cyano-3,5-dimethylphenolBCP05911

Database identifiers

CAS: 58537-99-8
PubChem CID: 590183
DTXSID: DTXSID70343512
ChEMBL: CHEMBL3765491
EC Number: 875-173-6
Nikkaji: J136.393J

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 44 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 176 °C · 176 °C
Boiling point: 313.7 · 313.7±30.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: crystalline powder
pka: 8.08 · 8.08±0.23(Predicted)
color: Off-white / Beige
CAS DataBase Reference: 58537 · 58537-99-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H320-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-36
Safety Statements: 26 · 26-36/37/39-36/37-22
RIDADR: 3276 · 3276
Hazard Note: Harmful
HS Code: 29269090 · 29269090

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.