CAS 16533-71-4 3,5-Dinitro-p-toluic acid (HCID 85477)

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Basic information

CAS: 16533-71-4
Standard SMILES: Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: LZWWZQXBKVZKIP-UHFFFAOYSA-N
Molecular formula: C8H6N2O6
Average molar mass: 226.14 g/mol
Monoisotopic mass: 226.02258591

Names & identifiers

Preferred name: 3,5-Dinitro-p-toluic acid
IUPAC: 4-methyl-3,5-dinitrobenzoic acid
English name: 3,5-Dinitro-4-methylbenzoic acid
Molecular formula: C8H6N2O6
Molecular weight: 226.14

Names & synonyms

16533-71-44-Methyl-3,5-dinitrobenzoic acid3,5-Dinitro-p-toluic acidp-Toluic acid, 3,5-dinitro-AI3-14622EINECS 240-603-8DTXSID10167931NSC 5589RefChem:916233,5Dinitro4toluic acid3,5Dinitro4methylbenzoic acidDTXCID9090422

Show more names

Diene C105-Dinitro-p-toluic acid3,5-dinitro-methyl benzoate4-methyl-3,5-dinitrobenzoate3,5-Dinitro-4-toluic acid,98%4-Methyl-3,5-dinitrobenzoicaci-Methyl-3,5-dinitrobenzoic acid

Benzoic acid, 4methyl3,5dinitro240-603-8InChI=1/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12LZWWZQXBKVZKIP-UHFFFAOYSA-N3,5-Dinitro-4-methylbenzoic acidBenzoic acid, 4-methyl-3,5-dinitro-3,5-DINITRO-4-TOLUIC ACIDMFCD00007175

Database identifiers

CAS: 16533-71-4
PubChem CID: 85477
DTXSID: DTXSID10167931
UNII: HPM5AZ39WE
EC Number: 240-603-8

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 129 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 295

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids

SpringerMaterials PropertiesCrystal structure

Physical DescriptionYellow crystalline powder; [Acros Organics MSDS]

Physicochemical properties

Melting point: 155 · 155-158 °C(lit.)
Boiling point: 396.3 · 396.3±42.0 °C(Predicted)
Density: 1.593 · 1.593±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: 250 mg/10 · methanol: soluble250mg/10 mL, clear, faintly yellow to yellow
pka: 2.95 · 2.95±0.10(Predicted)
form: Crystalline Powder
color: Yellow
BRN: 2507949 · 2507949
InChI

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryAn irritant; [Acros Organics MSDS] See 4-Methyl-3-nitrobenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Methyl-3,5-dinitrobenzoic acid was used in characterization of the range of highly polar nitroaromatic compounds in water samples from a trinitrotoluene-contaminated waste disposal site. It was used as starting reagent for the asymmetric synthesis of the benzazocine core of FR900482.