Basic information
- CAS
2016-83-3- Standard SMILES
O=[N+]([O-])c1cccc(C=CCCl)c1- InChIKey
VYHWMGGPQOROGN-UHFFFAOYSA-N- Molecular formula
- C9H8ClNO2
- Average molar mass
- 197.62 g/mol
- Monoisotopic mass
- 197.0243562
Names & identifiers
- Preferred name
- 1-(3-Chloro-propenyl)-3-nitro-benzene
- IUPAC
- 1-(3-chloroprop-1-enyl)-3-nitrobenzene
- English name
- 1-[(1E)-3-chloroprop-1-en-1-yl]-3-nitrobenzene
- Molecular formula
- C9H8ClNO2
- Molecular weight
- 197.62
Names & synonyms
1-(3-CHLORO-PROPENYL)-3-NITRO-BENZENE2016-83-3RefChem:423594654-603-4m-nitrocinnamyl chloride3-nitro-cinnamyl chlorideSCHEMBL2770622VYHWMGGPQOROGN-UHFFFAOYSA-NAKOS0175179591-[(1E)-3-chloroprop-1-en-1-yl]-3-nitrobenzene
Database identifiers
- CAS
2016-83-3- PubChem CID
- 4377749
- EC Number
- 654-603-4
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Melting point
- 74 · 74-75 °C
- Boiling point
- 324.721 · 324.721±30.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.286 · 1.286±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Sens. 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
3 records
Compound notes
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