2,5-Dinitrobenzoic acid
Basic information
- CAS
610-28-6- Standard SMILES
O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]- InChIKey
YKMDNKRCCODWMG-UHFFFAOYSA-N- Molecular formula
- C7H4N2O6
- Average molar mass
- 212.12 g/mol
- Monoisotopic mass
- 212.00693585
Names & identifiers
- Preferred name
- 2,5-Dinitrobenzoic acid
- IUPAC
- 2,5-dinitrobenzoic acid
- English name
- 2,5-Dinitrobenzoic acid
- Molecular formula
- C7H4N2O6
- Molecular weight
- 212.12
Names & synonyms
2,5-DINITROBENZOIC ACID610-28-6Benzoic acid, 2,5-dinitro-NSC-38105U2ZZM3NHSDTXSID3060582RefChem:82984DTXCID3042928210-216-9CCRIS 3127NSC 3810EINECS 210-216-9
Show more names
2,5-DNBA2,5-dinitrobenzoate2,5-Dinitrobenzoic acid,98%2,5-Dinitrobenzoic acid >=95.0% (HPLC)
BRN 1983247NSC38102,5-dinitro-benzoic acid4-09-00-01241 (Beilstein Handbook Reference)SCHEMBL130412MFCD00024256AKOS015917493NS00034531
Database identifiers
- CAS
610-28-6- PubChem CID
- 11879
- DTXSID
DTXSID3060582- UNII
- 5U2ZZM3NHS
- EC Number
- 210-216-9
- Nikkaji
- J134.822A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Melting point
- 178 · 178-182 °C
- Boiling point
- 419.6 · 419.6±35.0 °C(Predicted)
- Density
- 1.688 · 1.688±0.06 g/cm3(Predicted)
- pka
- 1 · pK1:1.62 (25°C)
- BRN
- 1983247 · 1983247
- InChI
- 1S/C7H4N2O6/c10-7(11)5-3-4(8(12)13)1-2-6(5)9(14)15/h1-3H,(H,10,11)
- InChIKey
- YKMDNKRCCODWMG-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(ccc1[N+]([O-])=O)[N+]([O-])=O
- CAS DataBase Reference
- 610 · 610-28-6(CAS DataBase Reference)
- FDA UNII
- 5 U2ZZM3NHS · 5U2ZZM3NHS
- EPA Substance Registry System
- 2 · Benzoic acid, 2,5-dinitro- (610-28-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG9140550
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2,5-dinitro-: INACTIVE
Applications
Uses2,5-Dinitrobenzoic acid is a benzoic acid derivative. Its proton, deuteron and proton spin-lattice relaxation times have been evaluated by using Schrödinger wave equation.
General Description2,5-Dinitrobenzoic acid is a benzoic acid derivative. Its proton, deuteron and proton spin-lattice relaxation times have been evaluated by using Schrdinger wave equation.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
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Compound notes
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