Basic information
- CAS
53882-91-0- Standard SMILES
Cc1ccc(C(=O)CC#N)c(C)c1- InChIKey
IAOTYAKWHCILDC-UHFFFAOYSA-N- Molecular formula
- C11H11NO
- Average molar mass
- 173.21 g/mol
- Monoisotopic mass
- 173.08406397
Names & identifiers
- Preferred name
- 3-(2,4-Dimethylphenyl)-3-oxopropanenitrile
- IUPAC
- 3-(2,4-dimethylphenyl)-3-oxopropanenitrile
- English name
- 2,4-Dimethylbenzoylacetonitrile
- Molecular formula
- C11H11NO
- Molecular weight
- 173.21
Names & synonyms
3-(2,4-dimethylphenyl)-3-oxopropanenitrileRefChem:490085860-902-253882-91-02,4-DIMETHYLBENZOYLACETONITRILEMFCD022608232,4-Dimethyl-b-oxo-benzenepropanenitrileNSC145010SCHEMBL4850349DTXSID20301627IAOTYAKWHCILDC-UHFFFAOYSA-NDCA88291
Show more names
UKRORGSYN-BB BBV-062767Benzenepropanenitrile, 2,4-dimethyl-b-oxo-Benzenepropanenitrile, 2,4-dimethyl-β-oxo-2,4-DIMETHYL-BETA-OXO-BENZENEPROPANENITRILE
STL253533AKOS000171326AB92954NSC-145010SY196249CS-02178053-(2,4-dimethyl-phenyl)-3-oxo-propionitrile3-(2,4-dimethylphenyl)-3-oxo-propanenitrile
Database identifiers
- CAS
53882-91-0- PubChem CID
- 286552
- DTXSID
DTXSID20301627- EC Number
- 860-902-2
- Nikkaji
- J3.117.211J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- storage temp.
- Store at Room Tem.
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers12 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
无锡丽恒昇生物医药科技有限公司15250805028 15250805028 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
为康(天津)科技发展有限公司18526832783 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
济南利恒生物科技有限公司0531-18763987518 18763987518 · [email protected]
ANHUI WITOP BIOTECH CO., LTD+8618071025641 · [email protected]
Capot Chemical Co., Ltd+86 (0) 571 85 58 67 18
Related reactions
4 records
Compound notes
Loading…