4-tert-Butylbenzonitrile (HCID 77883)

Names & identifiers

Preferred name: 4-tert-Butylbenzonitrile
IUPAC: 4-tert-butylbenzonitrile
English name: 4-tert-Butylbenzonitrile
Molecular formula: C11H13N
Molecular weight: 159.23

Names & synonyms

4-tert-Butylbenzonitrile4210-32-6p-tert-ButylbenzonitrileY968PR6AS9Benzonitrile, 4-(1,1-dimethylethyl)-EINECS 224-137-2Benzonitrile, p-tert-butyl-4-(1,1-dimethylethyl)benzonitrileIIZURLNRIMKEDL-UHFFFAOYSA-DTXSID70194945EC 224-137-2RefChem:526863

Show more names

P-T-BUTYLBENZONITRILE4-tert-Butylbenzonitrile >4-tert-Butylbenzonitrile 97%4-tert-Butylbenzonitrile, 98+%

DTXCID10117436224-137-2InChI=1/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H34-(tert-Butyl)benzonitrile4-t-Butylbenzonitrile4-tert-Butyl-benzonitrileMFCD000758404-tert-Butylcyanobenzene

Database identifiers

CAS: 4210-32-6
PubChem CID: 77883
DTXSID: DTXSID70194945
UNII: Y968PR6AS9
EC Number: 224-137-2
Nikkaji: J225.000D

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 12 · 12-14 °C
Boiling point: 258 °C · 258 °C(lit.)
Density: 0.94 g/mL · 0.94 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.518(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 0.95 · 0.95
BRN: 2080049 · 2080049
InChI: InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
InChIKey: IIZURLNRIMKEDL-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C(C)(C)C)C=C1
LogP: 3.49 · 3.49
CAS DataBase Reference: 4210 · 4210-32-6(CAS DataBase Reference)
FDA UNII: 968 PR6AS9 · Y968PR6AS9
NIST Chemistry Reference: 4 · 4-t-Butylbenzonitrile(4210-32-6)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 302 · H302-H301+H311+H331-H312-H319-H332
Precautionary statements: 280 · P280-P305+P351+P338-P280h-P301+P312a-P304+P340-P321-P501a-P261-P264-P270-P271-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P403+P233-P405-P501
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36-36/37
RIDADR: 3276 · 3276
WGK Germany: 2 · 2
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (18.8%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 24-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10650

Hazard Classes and CategoriesAcute Tox. 4 (18.8%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36-36/37
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H302-H301+H311+H331-H312-H319-H332
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280-P305+P351+P338-P280h-P301+P312a-P304+P340-P321-P501a-P261-P264-P270-P271-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P403+P233-P405-P501