Basic information
- CAS
28169-46-2- Standard SMILES
Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
CDVNZMKTJIBBBV-UHFFFAOYSA-N- Molecular formula
- C8H6N2O6
- Average molar mass
- 226.14 g/mol
- Monoisotopic mass
- 226.02258592
Names & identifiers
- Preferred name
- 2-Methyl-3,5-dinitrobenzoic acid
- IUPAC
- 2-methyl-3,5-dinitrobenzoic acid
- English name
- 3,5-Dinitro-2-methylbenzoic acid
- Molecular formula
- C8H6N2O6
- Molecular weight
- 226.14
Names & synonyms
2-Methyl-3,5-dinitrobenzoic acid3,5-Dinitro-2-methylbenzoic acid3,5-Dinitro-o-toluic acidBenzoic acid, 2-methyl-3,5-dinitro-UNII-025937BG8PEINECS 248-880-7025937BG8PNSC 168527NSC-168527DTXSID3067360RefChem:88057DTXCID6037772
Show more names
AKOS BB-94783,5-Dinitro-o<Dinitolmide Impurity 43,5-DINITRO-2-TOLUIC ACID3,5-Dinitro-2-methylbenzoic3,5-DINITRO-O-TOLUIC ACID 99%3,5-Dinitro-2-methylbenzoicaci2-methyl-3,5-dinitro-benzoicaci
248-880-7CDVNZMKTJIBBBV-UHFFFAOYSA-N28169-46-23,5-Dinitrotoluic acid3,5-Dinitro-2-methyl-benzoic AcidMFCD00007161o-Toluic acid, 3,5-dinitro-Dinitolmide Impurity B
Database identifiers
- CAS
28169-46-2- PubChem CID
- 98824
- DTXSID
DTXSID3067360- UNII
- 025937BG8P
- EC Number
- 248-880-7
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Melting point
- 205 · 205-207 °C(lit.)
- Boiling point
- 367.74 °C · 367.74°C (rough estimate)
- Density
- 1.6136 · 1.6136 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 1 · pK1:2.97 (25°C)
- Appearance
- White to off-white Solid
- Water Solubility
- Soluble in water.
- BRN
- 2622906 · 2622906
- Henry's Law Constant
- 3.7 · 3.7×106 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
- InChI
- InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
- InChIKey
- CDVNZMKTJIBBBV-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1C
- CAS DataBase Reference
- 28169 · 28169-46-2(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2916399090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-methyl-3,5-dinitro-: INACTIVE
Applications
Uses2-Methyl-3,5-dinitrobenzoic acid was used to synthesis heterocyclic derivatives and in the synthesis of isoquinolone.
General DescriptionSynthesis of a series of heterocyclic derivatives of 3,5-dinitro-o-toluic acid has been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
7 records
Compound notes
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