3,4-Difluorbenzoesure

3,4-Difluorobenzoic acid

HCID 99166CAS 455-86-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1ccc(F)c(F)c1
InChIKey: FPENCTDAQQQKNY-UHFFFAOYSA-N
Summenformel: C7H4F2O2
Durchschnittliche Molmasse: 158,1 g/mol
Monoisotopische Masse: 158,01793581

Namen und Bezeichner

Bevorzugter Name: 3,4-Difluorobenzoic acid
IUPAC: 3,4-difluorobenzoic acid
Lokaler Name: 3,4-Difluorbenzoesure
Englischer Name: 3,4-Difluorobenzoic acid
Summenformel: C7H4F2O2
Molmasse: 158.1

Namen und Synonyme

3,4-Difluorobenzoic acid455-86-7Benzoic acid, 3,4-difluoro-EINECS 207-249-6NSC 190686DTXSID60196539RefChem:91065DTXCID50119030207-249-6FPENCTDAQQQKNY-UHFFFAOYSA-NInChI=1/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,113,4-Difluorobenzoicacid

Weitere Namen anzeigen

TIMTEC-BB SBB006721RARECHEM AL BO 02693,4-Difluorobenzoic3,4-Difluorbenzoesure3,4-Difluorbenzoicacid3,4-Difuorobenzoic acid3, 4-2 fluoro benzoic acid

3,4-difluoro-benzoic acidMFCD00011672NSC-190686EN300-18968F0001-1233Baloxavir Marboxil Impurity 38NSC190686AM20040508

Datenbank-Bezeichner

CAS: 455-86-7
PubChem CID: 99166
DTXSID: DTXSID60196539
UNII: J5J3RFV8N6
EC Number: 207-249-6
Nikkaji: J150.069D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 161

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

Physical DescriptionWhite crystalline powder; Odorless; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 120 · 120-122 °C(lit.)
Siedepunkt: 257 · 257.0±20.0 °C(Predicted)
Dichte: 1.3486 · 1.3486 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 3.8 · 3.80±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White
Wasserlöslichkeit: slightly soluble in cold water
BRN: 2085848 · 2085848
InChI: InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey: FPENCTDAQQQKNY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(F)=C1
CAS Datenbank: 455 · 455-86-7(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,4-Difluorobenzoic acid(455-86-7)
EPA chemische Informationen: 3 · Benzoic acid, 3,4-difluoro- (455-86-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (83.7%): 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)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

3,4-Difluorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (83.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163900
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3,4-difluoro-: ACTIVE

Anwendungen

Verwenden3,4-Difluoro-benzoic Acid is a useful synthetic intermediate. It is used to synthesize 2-arylbenzimidazole derivatives as melanin-concentrating hormone receptor 1 (MCH-R1) antagonists.