1,4-Benzenedicarboxylic acid, 2-nitro-

HCID 69122

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Basic information

CAS: 610-29-7
Standard SMILES: O=C(O)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIKey: QUMITRDILMWWBC-UHFFFAOYSA-N
Molecular formula: C8H5NO6
Average molar mass: 211.13 g/mol
Monoisotopic mass: 211.01168688

Names & identifiers

Preferred name: 1,4-Benzenedicarboxylic acid, 2-nitro-
IUPAC: 2-nitroterephthalic acid
English name: Nitroterephthalic acid
Molecular formula: C8H5NO6
Molecular weight: 211.13

Names & synonyms

Nitroterephthalic acid610-29-7Terephthalic acid, nitro-1,4-Benzenedicarboxylic acid, 2-nitro-5-Nitroterephthalic acidEINECS 210-217-4NSC 75848RefChem:416044210-217-42-Nitroterephthalic acid2-nitrobenzene-1,4-dicarboxylic acid2-nitroterephthalicacid

Show more names

DK7278NitroterephthaLNitroterephthalicaci2-Nitro-p-phthalic acid3-Nitroterephthalic acidNitroterephthalicAcid>2-NITRO-1,4-DIBENZOIC ACIDNITROTEREPHTHALIC ACID, 99+%

MFCD000071412-nitro-1,4-benzenedicarboxylic acidNSC-75848EU-0052494N0272Nitroterephthalic acid, purum, >=99.0% (HPLC)F1565-0140Z57380016

Database identifiers

CAS: 610-29-7
PubChem CID: 69122
DTXSID: DTXSID8060583
UNII: QGE3D3HH23
EC Number: 210-217-4
Nikkaji: J2.770.669J、J95.079C

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: 270 · 270-272 °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: almost transparency in Methanol
pka: 1 · pK1:1.73 (25°C)
form: Powder
color: White to light beige
BRN: 1913836 · 1913836
InChI: InChI=1S/C8H5NO6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChIKey: QUMITRDILMWWBC-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC=C(C(O)=O)C=C1[N+]([O-])=O
CAS DataBase Reference: 610 · 610-29-7(CAS DataBase Reference)
EPA Substance Registry System: 2 · 2-Nitroterephthalic acid (610-29-7)
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
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: 29173990 · 29173990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.