2-Bromo-4-methylbenzoic acid

HCID 226292CAS 7697-27-0

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Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)c(Br)c1
InChIKey: ZZYYOHPHSYCHQG-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294

Namen und Bezeichner

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

Namen und Synonyme

2-Bromo-4-methylbenzoic acid7697-27-0DTXSID90280374RefChem:85737DTXCID90231528630-124-62-bromo-4-methyl-benzoic acidMFCD00045797Benzoic acid, 2-bromo-4-methyl-2-Bromo-4-methylbenzoicAcidNSC166292-BROMO-4-METHYL BENZOIC ACID

Weitere Namen anzeigen

RARECHEM AL BE 09162-Bromo-p-toluic Acid3-Bromo-4-carboxytoluene4-METHYL-2-BROMOBENZOIC ACID2-Bromo-4-methylbenzoic Acid >2-Bromo-4-methylbenzoic acid 97%2-BroMo-4-Methylbenzoic Acid, 97+%2- Bromo 4- Methyl Benzoic Acid - BMBA

SCHEMBL211284SCHEMBL29775265CL8026NSC 16629NSC-16629SBB0176162-Bromo-4-methylbenzoic acid, 97%AKOS005258982

Datenbank-Bezeichner

CAS: 7697-27-0
PubChem CID: 226292
DTXSID: DTXSID90280374
EC Number: 630-124-6
Nikkaji: J916.425A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
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: 143 · 143-147 °C (lit.)
Siedepunkt: 320.5 · 320.5±30.0 °C(Predicted)
Dichte: 1.599 · 1.599±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.02 · 3.02±0.10(Predicted)
Farbe: White to Almost white
InChI: 1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKey: ZZYYOHPHSYCHQG-UHFFFAOYSA-N
SMILES: Cc1ccc(C(O)=O)c(Br)c1
CAS Datenbank: 7697 · 7697-27-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2-Bromo-4-methylbenzoic acid may be used to synthesize:4′-hydroxy-5:6′-dimethyldibenzo-α-pyrone2-bromo-4-methylbenzophenone7-hydroxy-5′-methyl-6-n-hexyl-3:4-benzocoumarin2-(trimethylsilyl)ethyl 2-bromo-4-methylbenzoate