2-(4-Methoxyphenyl)-2-methylpropanenitrile

HCID 219166

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Basic information

CAS: 5351-07-5
Standard SMILES: COc1ccc(C(C)(C)C#N)cc1
InChIKey: CDCRUVGWQJYTFO-UHFFFAOYSA-N
Molecular formula: C11H13NO
Average molar mass: 175.23 g/mol
Monoisotopic mass: 175.09971404

Names & identifiers

Preferred name: 2-(4-Methoxyphenyl)-2-methylpropanenitrile
IUPAC: 2-(4-methoxyphenyl)-2-methylpropanenitrile
English name: 2-(4-Methoxyphenyl)-2-methylpropanenitrile
Molecular formula: C11H13NO
Molecular weight: 175.23

Names & synonyms

2-(4-methoxyphenyl)-2-methylpropanenitrileDTXSID50276955RefChem:457928DTXCID90228115684-407-45351-07-5MFCD002298682-(4-Methoxyphenyl)-2-methylpropionitrileBenzeneacetonitrile,4-methoxy-a,a-dimethyl-2-(4-methoxy-phenyl)-2-methyl-propionitrileNSC98SCHEMBL989065

Show more names

Benzeneacetonitrile, 4-methoxy-α,α-dimethyl-

NSC-98CDCRUVGWQJYTFO-UHFFFAOYSA-NSBB055157AKOS010213991DS-2885SY002170TS-024262-(4-methoxyphenyl)-2-methyl-propionitrile

Database identifiers

CAS: 5351-07-5
PubChem CID: 219166
DTXSID: DTXSID50276955
EC Number: 684-407-4
Nikkaji: J1.259.844K

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 205

Physicochemical properties

Boiling point: 111 · 111-113 °C
Density: 1.009 · 1.009±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: Light yellow to yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
RIDADR: 3276 · UN3276
HazardClass: 6.1 · 6.1
HS Code: 2926907090 · 2926907090
Limited Quantities: 5 L · 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)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: UN3276
hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 6.1
Hazard statements: H302
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: P264-P270-P301+P312-P330-P501