Acetic acid, (2,4-dinitrophenyl)-
Basic information
- CAS
643-43-6- Standard SMILES
O=C(OC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1- InChIKey
GZSYUSWRSRHPNY-UHFFFAOYSA-N- Molecular formula
- C8H6N2O6
- Average molar mass
- 226.14 g/mol
- Monoisotopic mass
- 226.02258592
Names & identifiers
- Preferred name
- Acetic acid, (2,4-dinitrophenyl)-
- IUPAC
- dinitromethyl benzoate
- English name
- 2,4-Dinitrophenylacetic acid
- Molecular formula
- C8H6N2O6
- Molecular weight
- 226.14
Names & synonyms
Acetic acid, (2,4-dinitrophenyl)-dinitromethyl benzoateNSC 6225EINECS 211-398-2BRN 1990798AI3-01812SCHEMBL170055764-09-00-01691 (Beilstein Handbook Reference)2,4-Dinitrophenyla2,4-DinitrophenylaceDINITRO PHENYLACETIC ACID2,4-Dinitrophenylacetic acid
Show more names
2,4-dinitro-benzeneaceticaci(2,4-dinitrophenyl)-aceticaci2,4-DinitrophenylaceticAcid>Benzeneacetic acid, 2,4-dinitro-2,4-Dinitrophenylacetic acid, 98%,2,4-DINITROPHENYLACETIC ACID, TECH.
Database identifiers
- CAS
643-43-6- PubChem CID
- 12562
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Melting point
- 169 · 169-175 °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.
- 30 °C · Store below +30°C.
- pka
- 1 · pK1:3.50 (25°C)
- form
- powder to crystal
- color
- White to Orange to Green
- BRN
- 1990798 · 1990798
- InChI
- 1S/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12)
- InChIKey
- KCNISYPADDTFDO-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
- CAS DataBase Reference
- 643 · 643-43-6(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · Benzeneacetic acid, 2,4-dinitro- (643-43-6)
- UNSPSC Code
- 12352100 · 12352100
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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AH2230000
- ridadr
- 1479
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 5.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- 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
Uses2,4-Dinitrophenylacetic acid was used in the preparation of 2-hydroxy-4-nitrohenzonitrile, required for the synthesis of parabactin azide (catecholamide siderophore photoaffinity label).
General DescriptionCoupling of 2,4-dinitrophenylacetic acid with diazonium salts has been reported.
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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