Basic information
- CAS
27487-83-8- Standard SMILES
COc1ccc(C(C#N)(CCCCl)C(C)C)cc1OC- InChIKey
VDQLTWSIHIWIFQ-UHFFFAOYSA-N- Molecular formula
- C16H22ClNO2
- Average molar mass
- 295.8 g/mol
- Monoisotopic mass
- 295.13390662
Names & identifiers
- Preferred name
- 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile
- IUPAC
- 5-chloro-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
- English name
- 5-chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile
- Molecular formula
- C16H22ClNO2
- Molecular weight
- 295.8
Names & synonyms
27487-83-85-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile5-chloro-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrileEINECS 248-490-75-Chloro-2-(3,4-dimethoxyphenyl)-2-(propan-2-yl)pentanenitrileSCHEMBL6390941DTXSID60950178B56T8ES597STL561458AKOS024456016alpha-(3-Chloropropyl)-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile
Show more names
1-Chloro-5-methyl-4-cyano-4-(3,4-dimethoxyphenyl)hexaneα-(3-Chloropropyl)-(3,4-dimethoxyphenyl)isovaleronitrile5-Chloro-2-(3,4-dimethoxyphenyl)-2-isoproplvaleronitrile5-CHLORO-2-(3,4-DIMETHOXYPHENYL)-2-ISOPROYLVALERONITRILE2-(3,4-dimethoxyphenyl)-2-isopropyl-2-(3-chloropropyl)acetonitrilea-(3-Chloropropyl)-3,4-dimethoxy-a-(1-methylethyl)benzeneacetonitrileα-(3-Chloropropyl)-3,4-dimethoxy-α-(1-methylethyl)benzeneacetonitrileBenzeneacetonitrile, α-(3-chloropropyl)-3,4-dimethoxy-α-(1-methylethyl)-
CS-0333385NS000504005-Chloro-2-(3.4-dimethoxyphenyl)-2-isopropylpentanenitrile5-chloro-2- (3',4'-dimethoxyphenyl)-2-isopropylpentanenitrile5-chloro-2-(3',4'-dimethoxyphenyl)-2-isopropylpentanenitrile5-chloro-2-(3,4-dimethoxyphenyl)-2-isopropyl-pentanenitrile5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile #Valeronitrile, 5-chloro-2-(3,4-dimethoxyphenyl)-2-isopropyl-
Database identifiers
- CAS
27487-83-8- PubChem CID
- 619953
- DTXSID
DTXSID60950178- UNII
- B56T8ES597
- EC Number
- 248-490-7
- Nikkaji
- J250.520G
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 339
Physicochemical properties
- Boiling point
- 160 · 160-165 °C(Press: 0.05 Torr)
- Density
- 1.074 · 1.074±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Acetone, Chloroform, Dichloromethane, Ethyl Acetate
- form
- Oil
- color
- Colourless
Chemistry & industry
Applications
UsesIntermediate for synthesis of verapamil and analogs.
Upstream & downstream products
Upstream raw materials
Suppliers13 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]
陕西莱特光电材料股份有限公司88320727 17691239725
山东博洛达生物科技有限公司0531-68659041 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
艾吉析科技(上海)有限公司17721401538;17717235263 17721401538 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海语锌医药科技有限公司15921286451; 15921286451 · [email protected]
河南梦泰医药科技有限公司17634413542 · [email protected]
Related reactions
14 records
Compound notes
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