Basic information
- CAS
441060-95-3- Standard SMILES
COc1ccc(C(C#N)C(C)=O)c(Cl)c1- InChIKey
PBMDCUAGVOXBMF-UHFFFAOYSA-N- Molecular formula
- C11H10ClNO2
- Average molar mass
- 223.65 g/mol
- Monoisotopic mass
- 223.04000624
Names & identifiers
- Preferred name
- 2-(2-Chloro-4-methoxyphenyl)-3-oxobutanenitrile
- IUPAC
- 2-(2-chloro-4-methoxyphenyl)-3-oxobutanenitrile
- English name
- 2-(2-CHLORO-4-METHOXYPHENYL)-3-OXOBUTYRONITRILE
- Molecular formula
- C11H10ClNO2
- Molecular weight
- 223.66
Names & synonyms
441060-95-32-(2-chloro-4-methoxyphenyl)-3-oxobutanenitrileDTXSID80623271RefChem:250543DTXCID105740252-(2-CHLORO-4-METHOXYPHENYL)-3-OXOBUTYRONITRILEMFCD08445711SCHEMBL1865674PBMDCUAGVOXBMF-UHFFFAOYSA-NAKOS005255248MS-20697CS-0332237
Show more names
Benzeneacetonitrile, α-acetyl-2-chloro-4-methoxy-
1-cyano-1-(2-chloro-4-methoxyphenyl)propan-2-on2-(2-chloro-4-methoxy-phenyl)-3-oxo-butanenitrile
Database identifiers
- CAS
441060-95-3- PubChem CID
- 22178154
- DTXSID
DTXSID80623271- EC Number
- 678-704-8
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 84 · 84-86°C
- storage temp.
- Sealed in dry,Room Temperature
- CAS DataBase Reference
- 441060 · 441060-95-3
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- RIDADR
- 3439 · UN3439
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
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)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- ridadr
- UN3439
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H315-H319-H331-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers9 total
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
河南梦泰医药科技有限公司17634413542 · [email protected]
Related reactions
5 records
Compound notes
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