CAS 446-36-6 5-Fluoro-2-nitrophenol (HCID 9937)

Names & identifiers

Preferred name: 5-Fluoro-2-nitrophenol
IUPAC: 5-fluoro-2-nitrophenol
English name: 5-Fluoro-2-nitrophenol
Molecular formula: C6H4FNO3
Molecular weight: 157.1

Names & synonyms

5-FLUORO-2-NITROPHENOL446-36-63-Fluoro-6-nitrophenolPhenol, 5-fluoro-2-nitro-EINECS 207-168-6NSC 10284DTXSID40196239RefChem:102635DTXCID00118730207-168-6InChI=1/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9QQURWFRNETXFTN-UHFFFAOYSA-N

Show more names

5-Fluor-2-nitrophenoluoro-2-nitrophenoL6-Nitro-3-fluorophenolPHENOL,5-FLUORO-2-NITRO5-Fluoro-2-nitrophenol99%5-Fluoro-2-nitrophenol>

2-Nitro-5-Fluorophenol5-Fluoro-2-nitro-phenolMFCD000071076E7F47EK4JNSC-10284Regorafenib Impurity 703-fluoro 6-nitrophenol5-flouro-2-nitrophenol

Database identifiers

CAS: 446-36-6
PubChem CID: 9937
DTXSID: DTXSID40196239
UNII: 6E7F47EK4J
EC Number: 207-168-6
Nikkaji: J196.143H

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 34 · 34-37 °C (lit.)
Boiling point: 260 °C · 260°C
Density: 1.4306 · 1.4306 (estimate)
Flash point: 197 °F · 197 °F
storage temp.: Inert atmosphere,Room Temperature
form: Powder, Crystals or Crystalline Mass and/or Chunks
pka: 6.18 · 6.18±0.13(Predicted)
color: yellow
Water Solubility: slightly soluble
BRN: 1870311 · 1870311
Henry's Law Constant: 5 · 5.0×10-1 mol/(m3Pa) at 25℃, Tremp et al. (1993)
InChI: InChI=1S/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
InChIKey: QQURWFRNETXFTN-UHFFFAOYSA-N
SMILES: C1(O)=CC(F)=CC=C1[N+]([O-])=O
CAS DataBase Reference: 446 · 446-36-6(CAS DataBase Reference)
FDA UNII: 6 E7F47EK4J · 6E7F47EK4J
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
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37-36/37/39-36
WGK Germany: 3 · 3
Hazard Note: Harmful
HazardClass: IRRITANT
HS Code: 29089000 · 29089000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (96%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (96%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29089000
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36/37-36/37/39-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses5-Fluoro-2-nitrophenol has been used in:total synthesis of the (+/)-CC-1065 CPI subunitsynthesis of 2-(7-fluoro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-4,5,6,7-tetrahydro-2H-isoindoline-1,3-diones7-substituted 2H-1,4-benzoxazin-3-(4H)-ones, possessing therapeutic potential as inhibitors of angiogenesis