4-Brom-2-methylbenzoesure

4-Bromo-2-methylbenzoic acid

HCID 99570CAS 68837-59-2

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Grundinformationen

Standard-SMILES: Cc1cc(Br)ccc1C(=O)O
InChIKey: RVCJOGNLYVNRDN-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-2-methylbenzoic acid
IUPAC: 4-bromo-2-methylbenzoic acid
Lokaler Name: 4-Brom-2-methylbenzoesure
Englischer Name: 4-Bromo-2-methylbenzoic acid
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

4-Bromo-2-methylbenzoic acid68837-59-2Benzoic acid, 4-bromo-2-methyl-EINECS 272-437-7DTXSID40218940NSC 243710RefChem:98093DTXCID90141431272-437-7RVCJOGNLYVNRDN-UHFFFAOYSA-N2-methyl-4-bromobenzoic acid4-Bromo-o-toluic Acid

Weitere Namen anzeigen

4-Bromo-2-methyLFluralaner-038RARECHEM AL BO 04554-Bromo-2-methylbenzFluralaner Impurity 584-Bromo-2-methylbenzoic5-Bromo-2-carboxytoluene4-Bromo-2-methylbenzoicaci4-Brom-2-methylbenzoic acid

4-BROMO-2-METHYL-BENZOIC ACIDMFCD00040905W689VK4N9Ymethyl 4-bromobenzoic acidCK2239NSC-243710AC-3341A1-00378

Datenbank-Bezeichner

CAS: 68837-59-2
PubChem CID: 99570
DTXSID: DTXSID40218940
UNII: W689VK4N9Y
EC Number: 272-437-7
Nikkaji: J267.414I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
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: 180 · 180-184 °C
Siedepunkt: 310.1 · 310.1±30.0 °C(Predicted)
Dichte: 1.599 · 1.599±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.63 · 3.63±0.25(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Wasserlöslichkeit: Insoluble in water.
BRN: 2249816 · 2249816
InChI: InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: RVCJOGNLYVNRDN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Br)C=C1C
CAS Datenbank: 68837 · 68837-59-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (85.4%): Toxic if swallowed [Danger Acute toxicity, oral]

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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 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. 3 (85.4%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36/37/39-36
hazard_class: IRRITANT
packing_group: Ⅲ
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenA building block which is used in preparation of anthranilic acids possessing antibacterial activity. 4-bromo-2-methylbenzoic acid could be used to synthesis 4-chloro-3'-(2-cyclopentyl-1-oxoisoindolin-5-yl)biphenyl-3-carboxylic acid through Suzuki couplings[1].