4-Nitroisophthalic acid

HCID 3062438CAS 4315-09-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIKey: OCJFXVHDIVAONP-UHFFFAOYSA-N
Molecular formula: C8H5NO6
Average molar mass: 211.13 g/mol
Monoisotopic mass: 211.01168688

Names & identifiers

Preferred name: 4-Nitroisophthalic acid
IUPAC: 4-nitrobenzene-1,3-dicarboxylic acid
English name: 4-Nitroisophthalic acid
Molecular formula: C8H5NO6
Molecular weight: 211.13

Names & synonyms

4-Nitroisophthalic acid4315-09-7C3744RDR3SDTXSID20388913RefChem:100073DTXCID903398164-nitrobenzene-1,3-dicarboxylic Acid4-Nitroisophathalic AcidC8H5NO64-nitroisophthalicacidMFCD000962244-NITRO-1,3-BENZENEDICARBOXYLIC ACID

Show more names

4-Nitroisophthalicaci4-Nitroisophthalic aidNitroisophathalic Acid4-NITRO-1,3-DICARBOXYLIC ACID4-Nitrophenyl-1,3-dicarboxylic acid ,97%

1,3-BENZENEDICARBOXYLIC ACID, 4-NITRO-Oprea1_320313CS-W022226Z14162827414-Nitrophenyl-1,3-dicarboxylic acidPomalidomide Impurity 334-nitro isophthalic acid3,4,5,6-Tetrachloro

Database identifiers

CAS: 4315-09-7
PubChem CID: 3062438
DTXSID: DTXSID20388913
UNII: C3744RDR3S
EC Number: 610-110-6
Nikkaji: J2.116.010E

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 120 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 296

Physicochemical properties

Melting point: 258 · 258-259°C
Boiling point: 492.9 · 492.9±40.0 °C(Predicted)
Density: 1.671 · 1.671±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.86 · 1.86±0.25(Predicted)
Appearance: White to yellow Solid
InChI: InChI=1S/C8H5NO6/c10-7(11)4-1-2-6(9(14)15)5(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: OCJFXVHDIVAONP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC=C([N+]([O-])=O)C(C(O)=O)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-36
HazardClass: IRRITANT
HS Code: 29173990 · 29173990

Safety & regulation

GHS classification

GHS Classification · 5 items

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.