alpha-Chloro-2,4-dinitrotoluene
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Basic information
- CAS
610-57-1- Standard SMILES
O=[N+]([O-])c1ccc(CCl)c([N+](=O)[O-])c1- InChIKey
DARDYTBLZQDXBK-UHFFFAOYSA-N- Molecular formula
- C7H5ClN2O4
- Average molar mass
- 216.58 g/mol
- Monoisotopic mass
- 215.99378432
Names & identifiers
- Preferred name
- alpha-Chloro-2,4-dinitrotoluene
- IUPAC
- 1-(chloromethyl)-2,4-dinitrobenzene
- English name
- 2,4-Dinitrobenzyl chloride
- Molecular formula
- C7H5ClN2O4
- Molecular weight
- 216.58
Names & synonyms
2,4-Dinitrobenzyl chloride610-57-11-(Chloromethyl)-2,4-dinitrobenzenealpha-Chloro-2,4-dinitrotolueneBenzene, 1-(chloromethyl)-2,4-dinitro-EINECS 210-230-5DTXSID70209861RefChem:555435DTXCID20132352210-230-5SCHEMBL31366162,4-Dinitrobenzyl chloride, 99%
Show more names
LABOTEST-BB LT00159954o,p-Dinitrobenzyl chloride2-Chloro-2，4-dinitrotolueneA-CHLORO-2,4-DINITROTOLUENEα-chloro-2,4-dinitrotolueneà-chloro-2,4-dinitrotoluene2,4-Dinitrobenzyl chloride 99%
SBB057329AKOS009157977AKOS0158890211-(Chloromethyl)-2,4-dinitrobenzene #DB-053783NS00034549ST50997658AB-131/40897206
Database identifiers
- CAS
610-57-1- PubChem CID
- 69125
- DTXSID
DTXSID70209861- EC Number
- 210-230-5
- Nikkaji
- J134.583D
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Melting point
- 34 · 34-36 °C(lit.)
- Boiling point
- 349.8 · 349.8±27.0 °C(Predicted)
- Density
- 1.538 · 1.538±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- InChI
- 1S/C7H5ClN2O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4H2
- InChIKey
- DARDYTBLZQDXBK-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(CCl)c(c1)[N+]([O-])=O
- CAS DataBase Reference
- 610 · 610-57-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
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
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information2,4-Dinitrobenzyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- risk_code
- 34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8B - Non-combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
Chemistry & industry
Applications
Uses2,4-Dinitrobenzyl chloride was used in the synthesis of 2-(2,4-dinitrobenzylthio) and 2-(2,4-dinitrobenzylseleno) derivatives of 4,5-dihydroimidazolium chloride.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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