Phosphonic acid, P-(3-nitrophenyl)-

HCID 79264

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5337-19-9
Standard SMILES: O=[N+]([O-])c1cccc(P(=O)(O)O)c1
InChIKey: OXWXINKWKITCIH-UHFFFAOYSA-N
Molecular formula: C6H6NO5P
Average molar mass: 203.09 g/mol
Monoisotopic mass: 202.99835892

Names & identifiers

Preferred name: Phosphonic acid, P-(3-nitrophenyl)-
IUPAC: (3-nitrophenyl)phosphonic acid
English name: 3-NITROBENZENESULFONIC ACID MONOHYDRATE, 95
Molecular formula: C6H6NO5P
Molecular weight: 203.09

Names & synonyms

(3-Nitrophenyl)phosphonic acidm-Nitrobenzenephosphonic acid(m-Nitrophenyl)phosphonic acidPhosphonic acid, (m-nitrophenyl)-Phosphonic acid, P-(3-nitrophenyl)-NSC 419EINECS 226-261-2BRN 2727537RefChem:862211226-261-25337-19-93-Nitrophenylphosphonic acid

Show more names

m-nitrobenzenephosphonicacid(m-nitrophenyl)phosphonicacid(m-nitrophenyl)-phosphonicaci(3-nitrophenyl)phosphonicacid(3-nitrophenyl)-phosphonicaci3-NITROBENZENESULFONIC ACID MONOHYDRATE, 95

Phosphonic acid, (3-nitrophenyl)-P-(3-Nitrophenyl)phosphonic acidNSC-419ZXY7B32RQYm-Nitrophenylphosphonic acid3-nitrobenzenephosphonic acidSCHEMBL917013NSC419

Database identifiers

CAS: 5337-19-9
PubChem CID: 79264
DTXSID: DTXSID4063795
UNII: ZXY7B32RQY
EC Number: 226-261-2
Nikkaji: J135.900B

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 103 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 155 · 155-156 °C
Boiling point: 446.3 · 446.3±47.0 °C(Predicted)
Density: 1 · 1+-.0.1 g/cm3(Predicted)
pka: 1 · pK1:1.30;pK2:6.27 (25°C)
EPA Substance Registry System: Phosphonic acid, (3-nitrophenyl)- (5337-19-9)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 302 · H302-H315-H318
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H302-H315-H318
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310