Basic information
- CAS
618-88-2- Standard SMILES
O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1- InChIKey
NBDAHKQJXVLAID-UHFFFAOYSA-N- Molecular formula
- C8H5NO6
- Average molar mass
- 211.13 g/mol
- Monoisotopic mass
- 211.01168688
Overview
structure in first source
Names & identifiers
- Preferred name
- 5-Nitroisophthalic acid
- IUPAC
- 5-nitrobenzene-1,3-dicarboxylic acid
- English name
- 5-Nitroisophthalic acid
- Molecular formula
- C8H5NO6
- Molecular weight
- 211.13
Names & synonyms
5-Nitroisophthalic acid618-88-25-Nitro-1,3-benzenedicarboxylic acid5-NITRO-M-PHTHALIC ACIDIsophthalic acid, 5-nitro-1,3-Benzenedicarboxylic acid, 5-nitro-1-Nitrobenzene-3,5-dicarboxylic acidDTXSID7041540G7RZ7LC76UNSC-66545DTXCID5021540RefChem:103270
Show more names
5-NIPAC8H5NO65-Nitro-isopht5-NitroisophthaL5-Nitroisophthalic a5itroIsophathalicAcidNITRO ISOPHTHALIC ACIDGronbromide impurity ANITROISOPHTHALIC-5 ACID
210-568-35-Nitrobenzene-1,3-dicarboxylic acidGlycopyrronium Bromide EP Impurity OEINECS 210-568-3MFCD00007254NSC 66545NBDAHKQJXVLAID-UHFFFAOYSA-NSC66545
Database identifiers
- CAS
618-88-2- PubChem CID
- 12069
- DTXSID
DTXSID7041540
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Melting point
- 259 · 259-261 °C(lit.)
- Boiling point
- 350.79 °C · 350.79°C (rough estimate)
- Density
- 1.6342 · 1.6342 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.5282 · 1.5282 (estimate)
- Flash point
- 120 °C · 120°C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Acetonitrile (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
- pka
- 2.81 · 2.81±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- 1.5 g/L · Soluble in water.1.5 g/L at 20°C
- BRN
- 1976587 · 1976587
- InChI
- 1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
- InChIKey
- NBDAHKQJXVLAID-UHFFFAOYSA-N
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (88.5%): 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 113 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16069
Hazard Classes and CategoriesSkin Irrit. 2 (88.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2811
- hs_code
- 29173990
- risk_code
- 36/37/38-40
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-22
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-nitro-: ACTIVE
Applications
Uses5-Nitrobenzene-1,3-Dicarboxylic Acid is used in the synthesis of Glycopyrrolate, a novel pharmaceutical compound based on PDE IV inhibitors; used in the treatment of respiratory complaints. Also used in the synthesis of coordination polymers.
Usespharmaceutical intermediate
Uses5-Nitroisophthalic acid is used as an intermediate of medicine compound and as a disperser in dyes. It is used as an intermediate in organic synthesis,agrochemical,pharmaceutical and dyestuffs etc,.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
30 records
Compound notes
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