CAS 113512-57-5 2,4-Difluoro-5-nitrophenol (HCID 10921024)

Substructure search Find similar structures

Basic information

CAS: 113512-57-5
Standard SMILES: O=[N+]([O-])c1cc(O)c(F)cc1F
InChIKey: SMRYCTJAGPDVEH-UHFFFAOYSA-N
Molecular formula: C6H3F2NO3
Average molar mass: 175.09 g/mol
Monoisotopic mass: 175.0080994

Names & identifiers

Preferred name: 2,4-Difluoro-5-nitrophenol
IUPAC: 2,4-difluoro-5-nitrophenol
English name: 2,4-Difluoro-5-nitrophenol
Molecular formula: C6H3F2NO3
Molecular weight: 175.09

Names & synonyms

2,4-Difluoro-5-nitrophenol113512-57-5DTXSID20448349RefChem:246415DTXCID70399170642-816-52,4-Difluoro-5-nitrobenzenolPhenol, 2,4-difluoro-5-nitro-MFCD084439422,4-difluoro-5-nitro-phenolSCHEMBL810816SY204736

Show more names

,4-Difluoro-5-nitrophenol2,4-Difluoro-5-nitrophenol,98%2,4-Difluoro-5-hydroxynitrobenzene

EN300-2457161R-1504FT-0687030SMRYCTJAGPDVEH-UHFFFAOYSA-NBBL102964SBB088998AKOS0050698012,4-difluoro-5-nitrobenzenol, AldrichCPR

Database identifiers

CAS: 113512-57-5
PubChem CID: 10921024
DTXSID: DTXSID20448349
EC Number: 642-816-5

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 112 · 112-120℃
Boiling point: 160 · 160-162 °C(Press: 24 Torr)
Density: 1.619 · 1.619±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 6.81 · 6.81±0.24(Predicted)
Appearance: Light yellow to green yellow Solid
Water Solubility: Sparingly soluble in water but readily soluble in organic solvents.
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2908990000 · 2908990000

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.