[(2,4-Dinitrophenyl)thio]acetic acid

HCID 60055

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 32403-69-3
Standard SMILES: O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: RDEPTRFZTKVALC-UHFFFAOYSA-N
Molecular formula: C8H6N2O6S
Average molar mass: 258.21 g/mol
Monoisotopic mass: 257.99465691

Names & identifiers

Preferred name: [(2,4-Dinitrophenyl)thio]acetic acid
IUPAC: 2-(2,4-dinitrophenyl)sulfanylacetic acid
English name: 2-(2,4-Dinitro phenylthio) acetic acid
Molecular formula: C8H6N2O6S
Molecular weight: 258.21

Names & synonyms

32403-69-3[(2,4-dinitrophenyl)thio]acetic acid2-(2,4-dinitrophenyl)sulfanylacetic acidNSC1905772-[(2,4-dinitrophenyl)sulfanyl]acetic acidMFCD00442031NSC-1905772-((2,4-Dinitrophenyl)thio)acetic acidAcetic acid, [(2,4-dinitrophenyl)thio]-2-(2,4-dinitrophenylthio)acetic acidNCIStruc1_000907NCIStruc2_001902

Show more names

CHEMBRDG-BB 5482354IFLAB-BB F1209-0120TIMTEC-BB SBB0009642-(2,4-Dinitro phenylthio) acetic acidAcetic acid, 2-[(2,4-dinitrophenyl)thio]-2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl4-(carboxymethylthio)-N,N'-dihydroxybenzene-1,3-diamine oxide4-(carboxymethylthio)-N,N'-dihydroxy-benzene-1,3-diamine oxide

C8H6N2O6SSCHEMBL396790CHEMBL1368142DTXSID90275649RDEPTRFZTKVALC-UHFFFAOYSA-NALBB-024869[(2,4-dinitrophenyl)thio]aceticacidCCG-38284

Database identifiers

CAS: 32403-69-3
PubChem CID: 60055
DTXSID: DTXSID90275649
ChEMBL: CHEMBL1368142
EC Number: 119-244-5
Nikkaji: J992.253I

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 154 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 325

Physicochemical properties

Boiling point: 462.3 · 462.3±45.0 °C(Predicted)
Density: 1.66 · 1.66±0.1 g/cm3(Predicted)
pka: 2.52 · 2.52±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.