2-Bromo-5-methylbenzoic acid
Grundinformationen
- CAS
6967-82-4- Standard-SMILES
Cc1ccc(Br)c(C(=O)O)c1- InChIKey
ZXMISUUIYPFORW-UHFFFAOYSA-N- Summenformel
- C8H7BrO2
- Durchschnittliche Molmasse
- 215,04 g/mol
- Monoisotopische Masse
- 213,96294
Namen und Bezeichner
- Bevorzugter Name
- 2-Bromo-5-methylbenzoic acid
- IUPAC
- 2-bromo-5-methylbenzoic acid
- Englischer Name
- 2-Bromo-5-methylbenzoic acid
- Summenformel
- C8H7BrO2
- Molmasse
- 215.04
Namen und Synonyme
2-Bromo-5-methylbenzoic acidDTXSID90281184RefChem:85780DTXCID90232338629-977-7ZXMISUUIYPFORW-UHFFFAOYSA-N6967-82-4MFCD00079722Benzoic acid, 2-bromo-5-methyl-2-Bromo-5-Methyl-Benzoic Acid6-Bromo-m-toluic acid2-Bromo-5-methyl benzoic acid
Weitere Namen anzeigen
NSC20686Fluralaner-031Fluralaner Impurity 522-Bromo-5-methylbenzoicaciBenzoic acid,2-bromo-5-methyl-2-Bromo-5-methylbenzoicacid,98%2-Phenyl-5-Methylcarboxylic acid2-Bromo-5-methylbenzoic Acid >
CL8030NSC-20686AKOS000298677AC-3916SY017020B4145A1-002352-bromanyl-5-methyl-benzoic acid
Datenbank-Bezeichner
- CAS
6967-82-4- PubChem CID
- 228080
- DTXSID
DTXSID90281184- UNII
- EET5W8LVW6
- EC Number
- 629-977-7
- Nikkaji
- J2.615.410C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 158
Physikochemische Eigenschaften
- Schmelzpunkt
- 136 · 136-140 °C
- Siedepunkt
- 311.6 · 311.6±30.0 °C(Predicted)
- Dichte
- 1.599 · 1.599±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 2.92 · 2.92±0.10(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- InChI
- InChI=1S/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
- InChIKey
- ZXMISUUIYPFORW-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(C)=CC=C1Br
- CAS Datenbank
- 6967 · 6967-82-4(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (83%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (83%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2916399090
- risk_code
- 36/37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-37
- hazard_class
- IRRITANT
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Anwendungen
Verwenden2-Bromo-5-methylbenzoic acid is an ortho-bromobenzoic acid carrying a CH3 group, whose presence shifts the stacking of planar molecules within the layer to a thin herringbone arrangement[1]. 2-Bromo-5-methylbenzoic acid serves as a substrate for optimizing substitution reaction conditions and is esterified with pentafluorophenol and N,N′-dicyclohexylcarbodiimide in THF to give perfluorophenyl 2-bromo-5-methylbenzoate[2][3]. Its ortho-(COOH–Br) interaction makes it a suitable compound for structural and powder X-ray diffraction analysis[1].
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