2-Bromo-5-methylbenzoic acid

HCID 228080CAS 6967-82-4

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Grundinformationen

Standard-SMILES: Cc1ccc(Br)c(C(=O)O)c1
InChIKey: ZXMISUUIYPFORW-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

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-Bromo-5-methylbenzoic Acid >2-Phenyl-5-Methylcarboxylic 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 Å²
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

GHS-Klassifizierung

GHS Classification · 4 Einträge

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: 29163990
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