5-Bromo-2-methylbenzoic acid

HCID 346004CAS 79669-49-1

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Grundinformationen

Standard-SMILES: Cc1ccc(Br)cc1C(=O)O
InChIKey: SEENCYZQHCUTSB-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-2-methylbenzoic acid
IUPAC: 5-bromo-2-methylbenzoic acid
Englischer Name: 5-Bromo-2-methylbenzoic acid
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

5-Bromo-2-methylbenzoic acidDTXSID50323433RefChem:533349DTXCID90274551628-605-079669-49-12-Methyl-5-bromobenzoic acid5-Bromo-o-toluic Acid5-Bromo-2-methyl-benzoic acidMFCD00267350Benzoic acid, 5-bromo-2-methyl-3-bromo-6-methylbenzoic acid

Weitere Namen anzeigen

5-Bromo-o-toluicacid(COOH=1)5-Bromo-2-methylbenzoic acid 97%5-BROMO-2-METHYLBENZOIC ACID,98%5-Bromo-2-methylbenzoic Acid >5-Bromo-2-methylbenzoic acid ,97%5 - BROMO - 2 - METHYL BENZEIC ACID

AKOS005256248CS-W019672PS-7950B3050Z12555269185-Bromo-2-methyl benzoic acidBCP08460NSC403996

Datenbank-Bezeichner

CAS: 79669-49-1
PubChem CID: 346004
DTXSID: DTXSID50323433
EC Number: 628-605-0
Nikkaji: J1.245.203I

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: 167 · 167-171°C
Siedepunkt: 319.4 · 319.4±30.0 °C(Predicted)
Dichte: 1.599 · 1.599±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.48 · 3.48±0.25(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: SEENCYZQHCUTSB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1C
CAS Datenbank: 79669 · 79669-49-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (93%): 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 43 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 (93%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 22-36/37/38
hazard_code: Xi,Xn
safety_code: 26
hazard_class: IRRITANT
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Methyl-5-bromobenzoic acid is used in organic synthesis and pharmaceutical intermediates. It is used in the synthesis of 5-bromo-2-methyl-N-(quinolin-8-yl)benzamide, (5-Bromo-2-methylphenyl)(thiophen-2-yl)-methanone and 2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene.