Methyl 4-chloro-3,5-dinitrobenzoate

HCID 96161CAS 2552-45-6

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Basic information

Standard SMILES: COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIKey: YJUFTUQWRBJBJN-UHFFFAOYSA-N
Molecular formula: C8H5ClN2O6
Average molar mass: 260.59 g/mol
Monoisotopic mass: 259.9836136

Names & identifiers

Preferred name: Methyl 4-chloro-3,5-dinitrobenzoate
IUPAC: methyl 4-chloro-3,5-dinitrobenzoate
English name: Methyl 4-chloro-3,5-dinitrobenzoate
Molecular formula: C8H5ClN2O6
Molecular weight: 260.59

Names & synonyms

Methyl 4-chloro-3,5-dinitrobenzoateRefChem:816330654-657-92552-45-6Benzoic acid, 4-chloro-3,5-dinitro-, methyl esterMethyl 4-chloro-3,5-dinitro-benzoateBenzoic acid,4-chloro-3,5-dinitro-, methyl esterNSC-569264-Chloro-3,5-dinitro-benzoic acid methyl esterNSC 56926NCIOpen2_002407SCHEMBL645817

Show more names

92U5UH86LKDTXSID10180221NSC56926Metyl 4-chloro-3,5-dinitrobenzoateAKOS001581866methyl-4-chloro-3,5-dinitro-benzoateFM67720CS-0361862

Database identifiers

CAS: 2552-45-6
PubChem CID: 96161
DTXSID: DTXSID10180221
UNII: 92U5UH86LK
EC Number: 654-657-9
Nikkaji: J379.535G

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 118 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 314

Physicochemical properties

Melting point: 106 · 106-107 °C(Solv: methanol (67-56-1))
Boiling point: 381.4 · 381.4±37.0 °C(Predicted)
Density: 1.599 · 1.599±0.06 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.