3,4-Dichloro-beta-nitrostyrene
Basic information
- CAS
18984-16-2- Standard SMILES
O=[N+]([O-])C=Cc1ccc(Cl)c(Cl)c1- InChIKey
XHGCFWXSHIHYFH-UHFFFAOYSA-N- Molecular formula
- C8H5Cl2NO2
- Average molar mass
- 218.03 g/mol
- Monoisotopic mass
- 216.9697338
Names & identifiers
- Preferred name
- 3,4-Dichloro-beta-nitrostyrene
- IUPAC
- 1,2-dichloro-4-(2-nitroethenyl)benzene
- English name
- 3,4-Dichloro-omega-nitrostyrene
- Molecular formula
- C8H5Cl2NO2
- Molecular weight
- 218.04
Names & synonyms
3,4-dichloro-beta-nitrostyrene1,2-dichloro-4-(2-nitroethenyl)benzene1,2-Dichloro-4-[(E)-2-nitroethenyl]benzeneSCHEMBL794027XHGCFWXSHIHYFH-UHFFFAOYSA-NTrans-3,4-Dichloro-| cent-Nitrostyrene1,2-dichloro-4-(2-nitro-vinyl)-benzeneDB-044718Dichlorownitrostyrene3,4-DICHLORO-W-NITROSTYRENE3,4-dichloro-á-nitrostyrene3,4-DICHLORO-SS-NITROSTYRENE
Show more names
3,4-Dichloro-omega-nitrostyrene3,4-Dichloro-~-nitrostyrene, 98%3,4-Dichloro-β-nitrostyrene, 98+%trans-3,4-dichloro-β-nitrostyrenetrans-3,4-Dichloro-b-nitrostyrene
Database identifiers
- CAS
18984-16-2- PubChem CID
- 236290
- EC Number
- 625-143-1
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 93 · 93-97 °C(lit.)
- Boiling point
- 341.242 · 341.242±32.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.448 · 1.448±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- form
- solid
- BRN
- 2211292 · 2211292
- InChI
- 1S/C8H5Cl2NO2/c9-7-2-1-6(5-8(7)10)3-4-11(12)13/h1-5H/b4-3+
- InChIKey
- XHGCFWXSHIHYFH-ONEGZZNKSA-N
- SMILES
- [H]\C(=C(\[H])[N+]([O-])=O)c1ccc(Cl)c(Cl)c1
- CAS DataBase Reference
- 18984 · 18984-16-2(CAS DataBase Reference)
- EPA Substance Registry System
- 1 · Benzene, 1,2-dichloro-4-(2-nitroethenyl)- (18984-16-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xi,N
- Risk Statements
- 50 · 50/53
- Safety Statements
- 36 · 36/37-60-61
- RIDADR
- 3077 · UN 3077 9/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 · Aquatic Acute 1
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
- PPE
- Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 3077 9/PG 3
- risk_code
- 50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- Xi,N
- hazard_note
- Irritant
- safety_code
- 36/37-60-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H400
- Hazard Classifications
- Aquatic Acute 1
- Precautionary statements
- P273
Suppliers
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Related reactions
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Compound notes
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