Benzoic acid, 3-fluoro-, methyl ester

HCID 521184CAS 455-68-5

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc(F)c1
InChIKey: YXZNVLYXBIIIOB-UHFFFAOYSA-N
Summenformel: C8H7FO2
Durchschnittliche Molmasse: 154,14 g/mol
Monoisotopische Masse: 154,04300762

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 3-fluoro-, methyl ester
IUPAC: methyl 3-fluorobenzoate
Englischer Name: METHYL 3-FLUOROBENZOATE
Summenformel: C8H7FO2
Molmasse: 154.14

Namen und Synonyme

Methyl 3-fluorobenzoatebenzoic acid, 3-fluoro-, methyl ester3-Fluorobenzoic acid, methyl ester3-F-C6H4-COOCH3DTXSID00334579RefChem:118403DTXCID10285669InChI=1/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1HYXZNVLYXBIIIOB-UHFFFAOYSA-N455-68-53-fluorobenzoic acid methyl esterMFCD03094302

Weitere Namen anzeigen

RARECHEM AL BF 0054Inter-fluorobenzoateMethyl m-fluorobenzoateMethyl3-fluorobenzoate97%FluorbenzoesuremethylesterMethyl 3-fluorobenzoate, 95+%3-fluoro-Benzoic acid methyl ester (9CI ACI)

Methyl 3-fluorobenzoate #AB9708AKOS008904748CS-W019585PS-8879EN300-140895methyl m-fluoAMY10434

Datenbank-Bezeichner

CAS: 455-68-5
PubChem CID: 521184
DTXSID: DTXSID00334579
ChEMBL: CHEMBL4570506
EC Number: 610-262-3
Nikkaji: J343.866J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1074

Physikochemische Eigenschaften

Schmelzpunkt: -10 °C · -10 °C
Siedepunkt: 194 · 194-195 °C
Dichte: 1.171 · 1.171±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Acetone, DMSO, Ethyl Acetate
Aggregatzustand: Colourless Liquid
InChI: 1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey: YXZNVLYXBIIIOB-UHFFFAOYSA-N
SMILES: O=C(OC)C1=CC=CC(F)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H227 (33.3%): Combustible liquid [Warning Flammable liquids]；H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 4 (33.3%)；Acute Tox. 3 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (66.7%)

Sicherheitsdaten

hs_code: 2916310090
hazard_code: T
hazard_note: Toxic
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral