Basic information
- CAS
2124-74-5- Standard SMILES
N#CC(CCCCCl)c1ccccc1- InChIKey
ROXAVEDEEPHYES-UHFFFAOYSA-N- Molecular formula
- C12H14ClN
- Average molar mass
- 207.7 g/mol
- Monoisotopic mass
- 207.0814771
Names & identifiers
- Preferred name
- 6-Chloro-2-phenylhexanenitrile
- IUPAC
- 6-chloro-2-phenylhexanenitrile
- English name
- 2-(4-Chlorophenyl)-hexanenitrile
- Molecular formula
- C12H14ClN
- Molecular weight
- 207.7
Names & synonyms
6-chloro-2-phenylhexanenitrilePentoxyverine impurity 20855910-45-12-(4-CHLOROPHENYL)HEXANITRILE6-chloro-2-phenyl-hexanenitrile2-(4-Chlorophenyl)-hexanenitrileA-BUTYL-4-CHLOROBENZENEACETONITRILEα-Butyl-4-chlorobenzeneacetonitrileBenzeneacetonitrile, α-butyl-4-chloro-
Database identifiers
- CAS
2124-74-5- PubChem CID
- 102755
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Boiling point
- 126 · 126-129 °C(Press: 1.1 Torr)
- Density
- 1.068 · 1.068±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- -4 · Benzeneacetonitrile, .alpha.-butyl-4-chloro- (2124-74-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Applications
Uses2-(4-Chlorophenyl)hexanenitrile-d9 is an intermediate used in the synthesis of Myclobutanil-d9 (M831402), which is the labeled analogue of Myclobutanil (M831400), which is an fungicide used on a wide range of food crops. Myclobutanil inhibits the biosynthesis of ergosterol, a critical componet of fungal cell membranes.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers8 total
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
杭州迈世腾药物科技有限公司0571-82896630 18969958410 · [email protected]
杭州宇昊化工科技有限公司0571-82693216 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
上海亿万化工有限公司00-18662433356 18662433356 · [email protected]
青州达丰进出口有限公司16773308882 · [email protected]
商丘市建盟新能源科技有限公司19711218988 18238092829 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…