CAS 51282-49-6 Methyl 5-chloro-2-nitrobenzoate (HCID 171018)

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Basic information

CAS: 51282-49-6
Standard SMILES: COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: JGBJHRKCUKTQOE-UHFFFAOYSA-N
Molecular formula: C8H6ClNO4
Average molar mass: 215.59 g/mol
Monoisotopic mass: 214.99853535

Names & identifiers

Preferred name: Methyl 5-chloro-2-nitrobenzoate
IUPAC: methyl 5-chloro-2-nitrobenzoate
English name: Methyl 5-chloro-2-nitrobenzoate
Molecular formula: C8H6ClNO4
Molecular weight: 215.59

Names & synonyms

Methyl 5-chloro-2-nitrobenzoate5-Chloro-2-nitrobenzoic Acid Methyl EsterBenzoic acid, 5-chloro-2-nitro-, methyl esterDTXSID5044948UNII-1T5D4K1V511T5D4K1V51EINECS 257-107-2METHYL 5-CHLORO-2-NITROBENZENECARBOXYLATEJ47.496G2-Nitro-5-chlorobenzoic acid methyl esterDTXCID30249484-CHLORO-2-METHOXYCARBONYLNITROBENZENE

Show more names

RARECHEM AL BF 0190Chloroprocaine Impurity 39METHYL 5-CHLORO-2-NITROBENZONATEMETHYL (2-NITRO-5-CHLORO)BENZOATE5-chloro-3-methyl-2-nitrobenzoateMethyl5-Chloro-2-nitrobenzoate>METHYL 5-CHLORO-2-NITROBENZOIC ACIDMethyl 5-chloro-2-nitrobenzoate,99%5-chloro-2-nitro-benzoicacimethylester

RefChem:157681257-107-251282-49-6MFCD00272139methyl 5-chloro-2-nitro-benzoateMethyl5-Chloro-2-nitrobenzoateSCHEMBL40265CHEMBL3187945

Database identifiers

CAS: 51282-49-6

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 240

Physicochemical properties

Melting point: 48 · 48-52 °C (lit.)
Boiling point: 306.2 · 306.2±22.0 °C(Predicted)
Density: 1.453 · 1.4530
refractive index: 1.6 · 1.6000 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: Pale Yellow
Henry's Law Constant: 9.7 · 9.7×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C8H6ClNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
InChIKey: JGBJHRKCUKTQOE-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(Cl)ccc1[N+]([O-])=O
CAS DataBase Reference: 51282 · 51282-49-6(CAS DataBase Reference)
FDA UNII: 1 T5D4K1V51 · 1T5D4K1V51

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.