3-Brom-4-methylbenzoesure

3-Bromo-4-methylbenzoic acid

HCID 82130CAS 7697-26-9

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Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)cc1Br
InChIKey: ZFJOMUKPDWNRFI-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-4-methylbenzoic acid
IUPAC: 3-bromo-4-methylbenzoic acid
Lokaler Name: 3-Brom-4-methylbenzoesure
Englischer Name: 3-Bromo-4-methylbenzoic acid
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

3-Bromo-4-methylbenzoic acid7697-26-93-Bromo-p-toluic AcidR2RQS96EGBEINECS 231-712-1NSC-243715DTXSID60227751P-TOLUIC ACID, 3-BROMO-NSC 243715RefChem:93179DTXCID10150242ZFJOMUKPDWNRFI-UHFFFAOYSA-N

Weitere Namen anzeigen

QVR CE D1AKOS BBB/2193-Bromo-4-methyL3-Bromo-4-methylbenz3-broMo-4-Methyl benzoate-Bromo-4-methylbenzoic acid4-methyl-3-bromobenzoic acid

3-Bromo-4-methylbenzoicacidBenzoic acid, 3-bromo-4-methyl-3-Bromo-4-Methyl-Benzoic AcidMFCD00002488bromo-p-toluic acidNSC243715bromo-para-toluic acidUNII-R2RQS96EGB

Datenbank-Bezeichner

CAS: 7697-26-9
PubChem CID: 82130
DTXSID: DTXSID60227751
UNII: R2RQS96EGB
EC Number: 231-712-1
Nikkaji: J266.742H

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: 200 · 200-202 °C (lit.) 200-204 °C
Siedepunkt: 329.8 · 329.8±30.0 °C(Predicted)
Dichte: 1.599 · 1.599±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.98 · 3.98±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
Wasserlöslichkeit: Soluble in methanol. Insoluble in water.
BRN: 1936510 · 1936510
InChI: 1S/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: ZFJOMUKPDWNRFI-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1Br)C(O)=O
CAS Datenbank: 7697 · 7697-26-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (85.1%): 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 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. 3 (85.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 22-36/37/38-37/38-36
hazard_code: Xn,Xi
safety_code: 26-37
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. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Bromo-4-methylbenzoic acid has been used in the synthesis of biphenyl amides, 2-benzazepine-4-acetic acid derivative, as an analog of the potent, nonpeptide GPIIb/IIIa antagonist, O-spiro C-aryl glucosides. It is also used as catalytic agent and petrochemical additive.