CAS 20651-73-4 4-Butylbenzonitrile (HCID 140730)

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Basic information

CAS: 20651-73-4
Standard SMILES: CCCCc1ccc(C#N)cc1
InChIKey: KGZNJCXNPLUEQS-UHFFFAOYSA-N
Molecular formula: C11H13N
Average molar mass: 159.23 g/mol
Monoisotopic mass: 159.10479942

Names & identifiers

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

Names & synonyms

4-Butylbenzonitrile20651-73-4Benzonitrile,4-butyl-1-Butyl-4-cyanobenzeneDTXSID40174693RefChem:98251DTXCID8097184623-190-2KGZNJCXNPLUEQS-UHFFFAOYSA-NBenzonitrile, 4-butyl-MFCD000523454-butylbenzenecarbonitrile

Show more names

4-N-BUTYLBENZONITRILE4-N-BUTYLBENZONITRILE 98%

p-Butylbenzonitrile4-butyl-benzonitrile4-Butylbenzonitrile #4-(n-butyl)benzonitrile4-Butylbenzonitrile,98%4-Butylbenzonitrile, 98%4-n-Butylbenzonitrile,98%A814768

Database identifiers

CAS: 20651-73-4
PubChem CID: 140730
DTXSID: DTXSID40174693
EC Number: 623-190-2
Nikkaji: J30.851J

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical diffusion

Physicochemical properties

Boiling point: 132 · 132-133 °C/12 mmHg (lit.)
Density: 0.924 g/mL · 0.924 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.515(lit.)
Flash point: 145 °F · 145 °F
storage temp.: Store at room temperature
Appearance: Colorless to light yellow Liquid
InChI: 1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3
InChIKey: KGZNJCXNPLUEQS-UHFFFAOYSA-N
SMILES: CCCCc1ccc(cc1)C#N
CAS DataBase Reference: 20651 · 20651-73-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

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)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 3276
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338