Basic information
- CAS
58609-73-7- Standard SMILES
CC(C)Cc1ccc(C(C)C#N)cc1- InChIKey
PKQKHWNHCKNYSW-UHFFFAOYSA-N- Molecular formula
- C13H17N
- Average molar mass
- 187.28 g/mol
- Monoisotopic mass
- 187.13609955
Names & identifiers
- Preferred name
- 2-(4-Isobutylphenyl)propiononitrile
- IUPAC
- 2-[4-(2-methylpropyl)phenyl]propanenitrile
- English name
- 2-(4-ISOBUTYLPHENYL)PROPANENITRILE
- Molecular formula
- C13H17N
- Molecular weight
- 187.28
Names & synonyms
2-(4-Isobutylphenyl)propiononitrileEINECS 261-365-1RefChem:457850261-365-12-(4-isobutylphenyl)propanenitrile58609-73-72-[4-(2-methylpropyl)phenyl]propanenitrile2-(4-Isobutylphenyl)propionitrile(+-)-2-(4'-isobutylphenyl)propionitrileMFCD021807062-(p-isobutylphenyl)propiononitrile(+/-)-2-(4'-Isobutylphenyl)propionitrile
Show more names
Ibuprofen nitrile2-[(4-ISOBUTYL)PHENYL]PROPRIONITRILE2-(4-Isobutylphenyl)propanenitrile97%2-(4-Isobutylphenyl)propanenitrile 97%α-Methyl-4-isobutylbenzeneacetonitrileBenzeneacetonitrile, α-methyl-4-(2-methylpropyl)-2-[4-(2-Methylprop-1-yl)phenyl]propionitrile, 2-[4-(2-Methylprop-1-yl)phenyl]propanenitrile
VH5U4L2QUMC04469SCHEMBL1021704CHEBI:27415DTXSID809741542-(4-isobutylphenyl)-propionitrile1-cyano-1-(4-isobutylphenyl)ethane2-(4'-isobutylphenyl)-propionitrile
Database identifiers
- CAS
58609-73-7- PubChem CID
- 108374
- DTXSID
DTXSID80974154- ChEBI
CHEBI:27415- UNII
- VH5U4L2QUM
- EC Number
- 261-365-1
- Nikkaji
- J296.988B
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Boiling point
- 124 °C · 124°C 0,8mm
- Density
- 0.94 · 0.940±0.06 g/cm3(Predicted)
- CAS DataBase Reference
- 58609 · 58609-73-7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3276 · 3276
- HazardClass
- IRRITANT
- HS Code
- 2926907090 · 2926907090
Safety & regulation
GHS classification
GHS Classification
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- ridadr
- 3276
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers15 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
晟斯化工科技（上海）有限公司+86 13590492756 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
江西弗莱医药科技有限公司15870833005 · [email protected]
BOC Sciences16314854226 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
无锡鸣鹭医药科技有限公司0510-88726693 · [email protected]
Related reactions
9 records
Compound notes
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