CAS 35092-89-8 4-(Methoxycarbonyl)-3-nitrobenzoic acid (HCID 98592)

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Basic information

CAS: 35092-89-8
Standard SMILES: COC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: MIIADZYPHVTLPR-UHFFFAOYSA-N
Molecular formula: C9H7NO6
Average molar mass: 225.156 g/mol
Monoisotopic mass: 225.02733694

Names & identifiers

Preferred name: 4-(Methoxycarbonyl)-3-nitrobenzoic acid
IUPAC: 4-(Methoxycarbonyl)-3-nitrobenzoic acid
English name: 1-METHYL 2-NITROTEREPHTHALATE
Molecular formula: C9H7NO6
Molecular weight: 225.15

Names & synonyms

4-(Methoxycarbonyl)-3-nitrobenzoic acid3-NITRO-4-CARBOMETHOXYBENZOIC ACID1-Methyl-2-nitroterephtalate1-METHYL 2-NITROTEREPHTHALATE1-METHYL 2-NITROTEREPHTHALATE 97%2-Nitroterephthalsre-1-methylester4-CARBOMETHOXY-3-NITROBENZOIC ACIDMethylhydrogen-2-nitroterephthalat1-Methyl 2-nitroterephthalate, 97%,methyl hydrogen 2-nitroterephthalate

Database identifiers

CAS: 35092-89-8
PubChem CID: 98592
DTXSID: DTXSID30956526
EC Number: 252-360-5
Nikkaji: J289.899C

Properties

Physicochemical properties

Melting point: 176 · 176-178 °C (lit.)
Boiling point: 393.4 · 393.4±32.0 °C(Predicted)
Density: 1.484 · 1.484±0.06 g/cm3(Predicted)
vapor pressure: 0.001 Pa · 0.001Pa at 20℃
storage temp.: Sealed in dry,Room Temperature
form: Powder
pka: 3.09 · 3.09±0.10(Predicted)
InChI: 1S/C9H7NO6/c1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h2-4H,1H3,(H,11,12)
InChIKey: MIIADZYPHVTLPR-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1[N+]([O-])=O)C(O)=O
LogP: 1.26 at · 1.26 at 23℃ and pH6
CAS DataBase Reference: 35092 · 35092-89-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
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