Basic information
- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)cc1Cl- InChIKey
ZPXDNSYFDIHPOJ-UHFFFAOYSA-N- Molecular formula
- C6H2Cl2N2O4
- Average molar mass
- 236.99 g/mol
- Monoisotopic mass
- 235.9391619
Names & identifiers
- Preferred name
- 1,3-Dichloro-4,6-dinitrobenzene
- IUPAC
- 1,5-dichloro-2,4-dinitrobenzene
- English name
- 1,3-Dichloro-4,6-dinitrobenzene
- Molecular formula
- C6H2Cl2N2O4
- Molecular weight
- 237
Names & synonyms
Show more names
Database identifiers
- CAS
3698-83-7- PubChem CID
- 77286
- DTXSID
DTXSID6022210- UNII
- 6ENC7C8ZR0
- EC Number
- 223-027-1
- Nikkaji
- J205.612G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 101 · 101-104 °C(lit.)
- Boiling point
- 337.6 · 337.6±37.0 °C(Predicted)
- Density
- 1.729 · 1.729±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Toluene
- form
- powder to crystal
- color
- Light orange to Yellow to Green
- Water Solubility
- Insoluble in water.
- BRN
- 1685438 · 1685438
- InChI
- 1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H
- InChIKey
- ZPXDNSYFDIHPOJ-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cc(c(Cl)cc1Cl)[N+]([O-])=O
- CAS DataBase Reference
- 3698 · 3698-83-7(CAS DataBase Reference)
- FDA UNII
- 6 ENC7C8ZR0 · 6ENC7C8ZR0
- NIST Chemistry Reference
- 1 · 1,3-Dichloro-4,6-dinitrobenzene(3698-83-7)
- EPA Substance Registry System
- 1 · Benzene, 1,5-dichloro-2,4-dinitro- (3698-83-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 9 · GHS09,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H335-H400-H410
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a-P273-P391-P501
- PPE
- Eyeshields, Gloves
- Hazard Codes
- N,Xi
- Risk Statements
- 50 · 50
- Safety Statements
- 61 · 61
- RIDADR
- 3077 · UN 3077 9/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29049090 · 29049090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 · Aquatic Acute 1
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (13%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (13%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (13%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (13%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H400 (97.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (13%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 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
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29049090
- risk_code
- 50
- Signal word
- Warning
- Symbol(GHS)
- GHS09,GHS06
- hazard_code
- N,Xi
- safety_code
- 61
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H312-H315-H319-H331-H335-H400-H410
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Aquatic Acute 1
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a-P273-P391-P501
Chemistry & industry
Uses & manufacturing
Applications
Uses1,5-Dichloro-2,4-dinitrobenzene is used as pharmaceutical intermediate.
Upstream & downstream products
Downstream products
Suppliers50 total
Related reactions
Linked notes
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