Methyl 4-bromo-3-methylbenzoate

HCID 3294148CAS 148547-19-7

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(Br)c(C)c1
InChIKey: GTZTYNPAPQKIIR-UHFFFAOYSA-N
Summenformel: C9H9BrO2
Durchschnittliche Molmasse: 229,07 g/mol
Monoisotopische Masse: 227,97859

Namen und Bezeichner

Bevorzugter Name: Methyl 4-bromo-3-methylbenzoate
IUPAC: methyl 4-bromo-3-methylbenzoate
Englischer Name: Methyl 4-bromo-3-methylbenzoate
Summenformel: C9H9BrO2
Molmasse: 229.07

Namen und Synonyme

Methyl 4-bromo-3-methylbenzoate148547-19-7DTXSID30391150RefChem:355624DTXCID80342011629-103-4BENZOIC ACID, 4-BROMO-3-METHYL-, METHYL ESTER4-Bromo-3-methylbenzoic Acid Methyl EsterMethyl 4-Bromo-m-toluateMFCD006730144-Bromo-3-methyl-benzoic acid methyl estermethyl 3-methyl-4-bromobenzoate

Weitere Namen anzeigen

Methyl 4-bromo-3-metMethyl 4-bromo-3-methylbemethyl 4-bromo-3-methylbenzoatMethyle4-bromo-3-methylbenzoateMethyl4-Bromo-3-methylbenzoate>Methyl 4-Bromo-3-Methoxynicotinate2-Bromo-5-(methoxycarbonyl)toluene

BCP245644-bromo-3-methyl benzoic acid methyl esterMETHYL4-BROMO-3-METHYLBENZOATEMethyl 4-Bromo-3-Methyl-Benzoate4-Bromo-m-toluic Acid Methyl Ester3-methyl-4-bromobenzoic acid methyl esterSCHEMBL205089methyl-4-bromo-3-methylbenzoate

Datenbank-Bezeichner

CAS: 148547-19-7
PubChem CID: 3294148
DTXSID: DTXSID30391150
EC Number: 629-103-4
Nikkaji: J1.109.143A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 170

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-44 °C (lit.)
Siedepunkt: 287.4 · 287.4±20.0 °C(Predicted)
Dichte: 1.433 · 1.433±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Low Melting Solid or Liquid
Farbe: White to yellow
BRN: 6593534 · 6593534
InChI: InChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
InChIKey: GTZTYNPAPQKIIR-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C(C)=C1
CAS Datenbank: 148547 · 148547-19-7(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 (97.9%): 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 47 reports by companies from 7 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. 2 (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 4-bromo-3-methylbenzoate may be used in the preparation of:4-bromo-3-vinylbenzoic acid4-bromo-3-(methylphenyl)methanolmethyl (E)-4-bromo-3-[(phenylmethoxyimino)methyl]benzoateIt may be used as a starting material in the total synthesis of (-)-martinellic acid.