CAS 17100-63-9 Methyl 4-bromo-3-methoxybenzoate (HCID 14570117)

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Grundinformationen

CAS: 17100-63-9
Standard-SMILES: COC(=O)c1ccc(Br)c(OC)c1
InChIKey: XLKDKHRGIJWOSN-UHFFFAOYSA-N
Summenformel: C9H9BrO3
Durchschnittliche Molmasse: 245,07 g/mol
Monoisotopische Masse: 243,97351

Namen und Bezeichner

Bevorzugter Name: Methyl 4-bromo-3-methoxybenzoate
IUPAC: methyl 4-bromo-3-methoxybenzoate
Englischer Name: METHYL 4-BROMO-3-METHOXYBENZOATE
Summenformel: C9H9BrO3
Molmasse: 245.07

Namen und Synonyme

methyl 4-bromo-3-methoxybenzoate17100-63-9DTXSID10561758RefChem:355622DTXCID20512534801-758-2MFCD08436018Methyl 4-bromo-3-methoxy-benzoateBenzoic acid, 4-bromo-3-methoxy-, methyl ester4-bromo-3-methoxy-benzoic acid methyl esterSCHEMBL4267454-bromo-3-methoxybenzoic acid methyl ester

Weitere Namen anzeigen

Methyl 4-broMo-2-hydroxbenzoate2-Bromo-5-(methoxycarbonyl)anisole3-methoxy-4-bromobenzoic acid methyl esterBenzoic acid,4-broMo-3-Methoxy-, Methyl ester2-Bromo-5-(methoxycarbonyl)anisole, Methyl 4-bromo-m-anisate

BCP27162AKOS015835182AC-9314CS-W003510FS-3376SY022956DB-011604EN300-760914

Datenbank-Bezeichner

CAS: 17100-63-9
PubChem CID: 14570117
DTXSID: DTXSID10561758
EC Number: 801-758-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 184

Physikochemische Eigenschaften

Schmelzpunkt: 58 · 58-61
Siedepunkt: 172 · 172-173 °C
Dichte: 1.462 · 1.462±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder
Farbe: Lemony cream
InChI: InChI=1S/C9H9BrO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,1-2H3
InChIKey: XLKDKHRGIJWOSN-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C(OC)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (75%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 3 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 CategoriesAcute Tox. 3 (25%)；Acute Tox. 4 (75%)；Acute Tox. 4 (75%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；Acute Tox. 4 (75%)；STOT SE 3 (75%)