CAS 4395-87-3 4-Isopropylphenylacetonitrile (HCID 138222)

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Basic information

CAS: 4395-87-3
Standard SMILES: CC(C)c1ccc(CC#N)cc1
InChIKey: RIPHZOPMCRSGSI-UHFFFAOYSA-N
Molecular formula: C11H13N
Average molar mass: 159.23 g/mol
Monoisotopic mass: 159.10479942

Names & identifiers

Preferred name: 4-Isopropylphenylacetonitrile
IUPAC: 2-(4-propan-2-ylphenyl)acetonitrile
English name: 4-Isopropylphenylacetonitrile
Molecular formula: C11H13N
Molecular weight: 159.23

Names & synonyms

4-Isopropylphenylacetonitrile4395-87-3DTXSID90195999RefChem:99511DTXCID80118490RIPHZOPMCRSGSI-UHFFFAOYSA-N2-(4-Isopropylphenyl)acetonitrile2-(4-propan-2-ylphenyl)acetonitrileMFCD000408924-Isopropylphenylaceotnitrile(4-isopropylphenyl)acetonitrile2-[4-(propan-2-yl)phenyl]acetonitrile

Show more names

4-ISOPROPYL PHENYL ACETONITRILE 99%4-ISOPROPYL BENZYL ACETONITRILE, 99%Benzeneacetonitrile, 4-(1-methylethyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid

Benzeneacetonitrile, 4-(1-methylethyl)- (9CI)4-iso-PropylphenylacetonitrileSCHEMBL22948874-Isopropylphenylacetonitrile, 99%4-Isopropylphenylacetonitrile, 98+%[4-(propan-2-yl)phenyl]acetonitrile2-(4-propan-2-ylphenyl)ethanenitrileAKOS002663664

Database identifiers

CAS: 4395-87-3
PubChem CID: 138222
DTXSID: DTXSID90195999
EC Number: 675-833-1
Nikkaji: J265.522E

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Physicochemical properties

Boiling point: 85 · 85-90 °C0.2 atm(lit.)
Density: 0.96 g/mL · 0.960 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5125(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
BRN: 155941 · 155941
CAS DataBase Reference: 4395 · 4395-87-3(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H331
Precautionary statements: 261 · P261-P280h-P304+P340-P311a-P405-P501a
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 23 · 23-24/25
RIDADR: 3276 · 3276
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, 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 6 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 (83.3%)

Safety data

wgk: 3
ridadr: 3276
hs_code: 2926907090
risk_code: 20/21/22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi
safety_code: 23-24/25
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H331
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280h-P304+P340-P311a-P405-P501a