CAS 42087-80-9 Methyl 4-chloro-2-nitrobenzoate (HCID 39135)

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Basic information

CAS: 42087-80-9
Standard SMILES: COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: JWOSXVMUUBWGOL-UHFFFAOYSA-N
Molecular formula: C8H6ClNO4
Average molar mass: 215.59 g/mol
Monoisotopic mass: 214.9985354

Names & identifiers

Preferred name: Methyl 4-chloro-2-nitrobenzoate
IUPAC: methyl 4-chloro-2-nitrobenzoate
English name: Methyl 4-chloro-2-nitrobenzoate
Molecular formula: C8H6ClNO4
Molecular weight: 215.59

Names & synonyms

METHYL 4-CHLORO-2-NITROBENZOATE42087-80-94-Chloro-2-nitrobenzoic acid methyl esterEINECS 255-654-1NSC 17028UNII-UCG337W5222-Nitro-4-chlorobenzoic acid methyl esterUCG337W522Benzoic acid, 4-chloro-2-nitro-, methyl esterNSC-17028DTXSID9022289METHYL 2-NITRO-4-CHLOROBENZOATE

Show more names

Methyl 4-Chloro-2-nitrobenzoate >4-CHLORO-2-NITROBENZOIC ACID METHYL ESTER4-CHLORO-2-NITROBENZOIC ACID METHYL ESTER 97+%

RefChem:157603DTXCID602289255-654-1InChI=1/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1HJWOSXVMUUBWGOL-UHFFFAOYSA-NMFCD00007213METHYL4-CHLORO-2-NITROBENZOATESCHEMBL1315721

Database identifiers

CAS: 42087-80-9
PubChem CID: 39135
DTXSID: DTXSID9022289
UNII: UCG337W522
EC Number: 255-654-1
Nikkaji: J208.227F

Properties

Computed structural properties

XLogP: 2.4
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: 43 · 43-45 °C(lit.)
Boiling point: 285.6 · 285.6±20.0 °C(Predicted)
Density: 1.426 · 1.426±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Light yellow
InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
InChIKey: JWOSXVMUUBWGOL-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Cl)C=C1[N+]([O-])=O
CAS DataBase Reference: 42087 · 42087-80-9(CAS DataBase Reference)
FDA UNII: 337 W522 · UCG337W522
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS ClassificationNot Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.