CAS 7356-11-8 Methyl 4-methyl-3-nitrobenzoate (HCID 81816)

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Basic information

CAS: 7356-11-8
Standard SMILES: COC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: YFPBHPCMYFCRKS-UHFFFAOYSA-N
Molecular formula: C9H9NO4
Average molar mass: 195.17 g/mol
Monoisotopic mass: 195.05315777

Names & identifiers

Preferred name: Methyl 4-methyl-3-nitrobenzoate
IUPAC: methyl 4-methyl-3-nitrobenzoate
English name: 4-Methyl-3-nitrobenzoic acid methyl ester
Molecular formula: C9H9NO4
Molecular weight: 195.17

Names & synonyms

Methyl 4-methyl-3-nitrobenzoate7356-11-8Methyl 3-nitro-4-methylbenzoateBenzoic acid, 4-methyl-3-nitro-, methyl esterSP3WQE4WRBMethyl 3-nitro-p-toluateNSC-29086DTXSID3064641EINECS 230-886-6NSC 29086p-Toluic acid, 3-nitro-, methyl esterRefChem:816530

Show more names

ST5331831ZINC01651943632171_ALDRICHRARECHEM AL BF 0233Telmisartan Impurity 29

DTXCID3047558p-Toluic acid, 3-nitro-, methyl ester (8CI)4-Methyl-3-nitrobenzoic acid methyl esterMFCD00130054Methyl4-Methyl-3-nitrobenzoatemethyl 4-methyl-3-nitro-benzoateNSC29086UNII-SP3WQE4WRB

Database identifiers

CAS: 7356-11-8
PubChem CID: 81816
DTXSID: DTXSID3064641
UNII: SP3WQE4WRB
EC Number: 230-886-6
Nikkaji: J212.354A

Properties

Computed structural properties

XLogP: 2.3
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: 235

Physicochemical properties

Melting point: 49 · 49-53°C
Boiling point: 298 · 298.0±20.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
Flash point: 110 °C · 110 °C
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in methanol.
form: powder to crystal
color: White to Light yellow
InChI: 1S/C9H9NO4/c1-6-3-4-7(9(11)14-2)5-8(6)10(12)13/h3-5H,1-2H3
InChIKey: YFPBHPCMYFCRKS-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(C)c(c1)[N+]([O-])=O
CAS DataBase Reference: 7356 · 7356-11-8(CAS DataBase Reference)
FDA UNII: 3 WQE4WRB · SP3WQE4WRB
EPA Substance Registry System: 4 · Benzoic acid, 4-methyl-3-nitro-, methyl ester (7356-11-8)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.