Benzene, 1-(chloromethyl)-3,5-dinitro-

HCID 94673

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Basic information

CAS: 74367-78-5
Standard SMILES: O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1
InChIKey: SMJODKZAFKWUJG-UHFFFAOYSA-N
Molecular formula: C7H5ClN2O4
Average molar mass: 216.58 g/mol
Monoisotopic mass: 215.99378432

Names & identifiers

Preferred name: Benzene, 1-(chloromethyl)-3,5-dinitro-
IUPAC: 1-(chloromethyl)-3,5-dinitrobenzene
English name: 3,5-DINITROBENZYL CHLORIDE
Molecular formula: C7H5ClN2O4
Molecular weight: 216.58

Names & synonyms

3,5-Dinitrobenzyl chloride74367-78-5Benzene, 1-(chloromethyl)-3,5-dinitro-CCRIS 3134EINECS 277-841-7Toluene, alpha-chloro-3,5-dinitro-DTXSID8072790RefChem:562384DTXCID30476351-(Chloromethyl)-3,5-dinitrobenzene3,5-dinitrobenzylchlorideMFCD00007234

Show more names

α-chloro-3,5-dinitrotolueneALPHA-CHLORO-3,5-DINITROTOLUENE1-(chloromethyl)-3,5-dinitro-benzen2-amino-4-hydroxy-2,4-dimethylpentanoic acid

1-(CHLOROMETHYL)-3,5-DINITRO-BENZENESCHEMBL1316710SMJODKZAFKWUJG-UHFFFAOYSA-1-Chloromethyl-3,5-dinitrobenzene3,5-Dinitrobenzyl chloride, 97%AKOS015889178AKOS016005470AB00862

Database identifiers

CAS: 74367-78-5
PubChem CID: 94673
DTXSID: DTXSID8072790
EC Number: 277-841-7
Nikkaji: J149.984J

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 91.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 215

Physicochemical properties

Melting point: 79 · 79-82 °C (lit.)
Boiling point: 373.4 · 373.4±27.0 °C(Predicted)
Density: 1.538 · 1.538±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
Appearance: Light yellow to yellow Solid
BRN: 2506587 · 2506587
InChI: 1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
InChIKey: SMJODKZAFKWUJG-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(CCl)cc(c1)[N+]([O-])=O
CAS DataBase Reference: 74367 · 74367-78-5
EWG's Food Scores: 1 · 1
EPA Substance Registry System: 1 · Benzene, 1-(chloromethyl)-3,5-dinitro- (74367-78-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H335
Precautionary statements: 260 · P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
target organs: Respiratory system
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34-36/37
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
RTECS: 770000 · CZ0770000
F: 10 · 10-19-21
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29049090 · 29049090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1BSTOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

F: 10-19-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
rtecs: CZ0770000
ridadr: UN 3261 8/PG 2
hs_code: 29049090
risk_code: 34-36/37
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
target organs: Respiratory system
Hazard statements: H314-H335
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
Precautionary statements: P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-(chloromethyl)-3,5-dinitro-: INACTIVE

Applications

Uses3,5-Dinitrobenzyl chloride was used in the synthesis of double-spanned double cavity calix[4]arenes and 3,5-dinitrobenzylamines. It also was used in fluorescence flow immunoassay for determination of 4-nitrophenol.