Basic information
- CAS
207853-59-6- Standard SMILES
CC(C)c1ccc(S(=O)(=O)CC#N)cc1- InChIKey
SIIXKRNTWBNFPO-UHFFFAOYSA-N- Molecular formula
- C11H13NO2S
- Average molar mass
- 223.29 g/mol
- Monoisotopic mass
- 223.06669983
Names & identifiers
- Preferred name
- 4-Isopropylbenzenesulfonylacetonitrile
- IUPAC
- 2-(4-propan-2-ylphenyl)sulfonylacetonitrile
- English name
- 4-Isopropylbenzenesulphonylacetonitrile
- Molecular formula
- C11H13NO2S
- Molecular weight
- 223.29
Names & synonyms
207853-59-64-IsopropylbenzenesulfonylacetonitrileDTXSID60341946Acetonitrile, 2-(4-isopropylphenylsulfonyl)-RefChem:293633DTXCID50293026SIIXKRNTWBNFPO-UHFFFAOYSA-N2-((4-Isopropylphenyl)sulfonyl)acetonitrile4-IsopropylbenzenesulphonylacetonitrileMFCD000826302-[4-(propan-2-yl)benzenesulfonyl]acetonitrile2-[(4-isopropylphenyl)sulfonyl]acetonitrile
Show more names
4-ISO-PROPYLBENZENESULFONYLACETONITRILEAcetonitrile, 2-[[4-(1-methylethyl)phenyl]sulfonyl]-
2-(4-propan-2-ylphenyl)sulfonylacetonitrileMaybridge4_002065{[4-(propan-2-yl)phenyl]sulfonyl}acetonitrileOprea1_598889SCHEMBL4070177HMS1526N19ALBB-034677CCG-49985
Database identifiers
- CAS
207853-59-6- PubChem CID
- 577240
- DTXSID
DTXSID60341946
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 66.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Boiling point
- 399.7 · 399.7±42.0 °C(Predicted)
- Density
- 1.167 · 1.167±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- Hazard Note
- Harmful/Irritant
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful/Irritant
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers12 total
Fluorochem Ltd[email protected]
FLRO-SR[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
OAKWOOD[email protected]
INTRCHM-FLUR[email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
MENAI-INT[email protected]
MENAI[email protected]
SYNQUEST[email protected]
APOLLO-NMR[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…