3-Fluorphenol

3-Fluorophenol

HCID 9743CAS 372-20-3

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Grundinformationen

Standard-SMILES: Oc1cccc(F)c1
InChIKey: SJTBRFHBXDZMPS-UHFFFAOYSA-N
Summenformel: C6H5FO
Durchschnittliche Molmasse: 112,1 g/mol
Monoisotopische Masse: 112,032443

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 3-Fluorophenol
IUPAC: 3-fluorophenol
Lokaler Name: 3-Fluorphenol
Englischer Name: 3-Fluorophenol
Summenformel: C6H5FO
Molmasse: 112.1

Namen und Synonyme

3-FLUOROPHENOL372-20-3m-FluorophenolPhenol, 3-fluoro-Phenol, m-fluoro-T7OMA38487NSC-87078DTXSID70190684RefChem:501989DTXCID10113175206-748-6MFCD00002254

Weitere Namen anzeigen

m-Fluorohenol3-Fluorophenole3-Fluoro Phennol3-Fluorophenol>

meta-fluorophenol3-FLUORO-PHENOLRegorafenib Impurity 22UNII-T7OMA38487m-fluoro-phenol3-Fluorphenol3- fluorophenol3-Fluoro phenol

Datenbank-Bezeichner

CAS: 372-20-3
PubChem CID: 9743
DTXSID: DTXSID70190684
ChEMBL: CHEMBL57342
UNII: T7OMA38487
EC Number: 206-748-6
Nikkaji: J110.444F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 74,9

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Phenols

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.82

Vapor Pressure1.19 [mmHg]

Physical DescriptionColorless liquid with an odor like phenol; mp = 12-14 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 8 · 8-12 °C (lit.)
Siedepunkt: 178 °C · 178 °C (lit.)
Dichte: 1.238 g/mL · 1.238 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.514(lit.)
Flammpunkt: 160 °F · 160 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: Liquid
pka: 9.29 · 9.29(at 25℃)
Wichte: 1.238 · 1.238
Farbe: Clear colorless to light yellow-brownish
Wasserlöslichkeit: insoluble
BRN: 1904536 · 1904536
Henry's Law Constant: 9 · 9.0×100 mol/(m3Pa) at 25℃, Hilal et al. (2008)
Stabilität: Stable. Combustible. Incompatible with strong oxidizing agents, acid halides.
InChI: 1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKey: SJTBRFHBXDZMPS-UHFFFAOYSA-N
SMILES: Oc1cccc(F)c1
CAS Datenbank: 372 · 372-20-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · Phenol, 3-fluoro-(372-20-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (79.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information3-Fluorophenol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS] See 2-Fluorophenol and Phenol.

Hazard Classes and CategoriesAcute Tox. 3 (79.6%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 29081000
risk_code: 20/21/22-36/37/38-41-37/38-25
hazard_code: Xn,Xi,C,T
hazard_note: Harmful/Irritant
safety_code: 28-36/37-36-26-45-39
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2