Basic information
- Standard SMILES
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O- InChIKey
SLBQXWXKPNIVSQ-UHFFFAOYSA-N- Molecular formula
- C8H5NO6
- Average molar mass
- 211.13 g/mol
- Monoisotopic mass
- 211.01168688
Names & identifiers
- Preferred name
- 1,2-Benzenedicarboxylic acid, 4-nitro-
- IUPAC
- 4-nitrophthalic acid
- English name
- 4-Nitrophthalic acid
- Molecular formula
- C8H5NO6
- Molecular weight
- 211.13
Names & synonyms
4-Nitrophthalic acid610-27-51,2-Benzenedicarboxylic acid, 4-nitro-NSC 5395p-Nitrophthalic acidAI3-08820EINECS 210-215-3DTXSID8060581RefChem:71652DTXCID8042927210-215-3InChI=1/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13
Show more names
4-NPA4-NO2-PAAKOS B0287554-NitrophthaL4-Nitrophthalic4-nitro-phthalate4-Nitrophthalicaci
SLBQXWXKPNIVSQ-UHFFFAOYSA-N4-nitrobenzene-1,2-dicarboxylic acid5-Nitrophthalic acidPhthalic acid, 4-nitro-MFCD00007252KGN4549BTDNSC-53954-Nitrophthalicacid
Database identifiers
- CAS
610-27-5- PubChem CID
- 69121
- DTXSID
DTXSID8060581- ChEMBL
CHEMBL2179898- UNII
- KGN4549BTD
- EC Number
- 210-215-3
- Nikkaji
- J27.655C
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Melting point
- 159 · 159-161 °C (lit.)
- Boiling point
- 350.79 °C · 350.79°C (rough estimate)
- Density
- 1.6342 · 1.6342 (rough estimate)
- refractive index
- 1.5282 · 1.5282 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 880 g/l · 880g/l
- form
- Crystalline Powder
- pka
- 1 · pK1:2.11 (25°C)
- color
- Yellow to beige
- PH
- 1 · 1 (10g/l, H2O, 20℃)
- Odor
- Odorless
- PH Range
- 1 · 1
- Water Solubility
- 880 g/l · 880 g/l at 20 °C
- BRN
- 1882262 · 1882262
- InChI
- 1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
- InChIKey
- SLBQXWXKPNIVSQ-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O
- CAS DataBase Reference
- 610 · 610-27-5(CAS DataBase Reference)
- FDA UNII
- 4549 BTD · KGN4549BTD
- EPA Substance Registry System
- 1 · 1,2-Benzenedicarboxylic acid, 4-nitro- (610-27-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29173980 · 29173980
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29173980
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 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
Uses4-Nitrophthalic Acid is an impurity of Apremilast.
General DescriptionThe tissue-specific activity of 4-nitrophthalic acid was studied.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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