CAS 153122-60-2 (4-Chloro-2-fluoro-5-methoxyphenyl)boronic acid (HCID 10932600)

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Grundinformationen

CAS: 153122-60-2
Standard-SMILES: COc1cc(B(O)O)c(F)cc1Cl
InChIKey: GCQRPPPUHXEHJO-UHFFFAOYSA-N
Summenformel: C7H7BClFO3
Durchschnittliche Molmasse: 204,39 g/mol
Monoisotopische Masse: 204,0160801

Namen und Bezeichner

Bevorzugter Name: (4-Chloro-2-fluoro-5-methoxyphenyl)boronic acid
IUPAC: (4-chloro-2-fluoro-5-methoxyphenyl)boronic acid
Englischer Name: 2-Chloro-3-fluoropyridine-4-boronic acid
Summenformel: C7H7BClFO3
Molmasse: 204.39

Namen und Synonyme

(4-Chloro-2-fluoro-5-methoxyphenyl)boronic acidRefChem:402592694-855-2153122-60-24-CHLORO-2-FLUORO-5-METHOXYPHENYLBORONIC ACIDMFCD12912365Boronic acid, (4-chloro-2-fluoro-5-methoxyphenyl)-SCHEMBL6176724SCHEMBL31457750DTXSID20448809GCQRPPPUHXEHJO-UHFFFAOYSA-NAKOS015850114

Weitere Namen anzeigen

(2-Chloro-3-Fluoro-4-Pyridinyl)Boronic AcidBoronic acid, (4-chloro-2-fluoro-5-methoxyphenyl)- (9CI)

SY239792CS-0061949(4-Chloro-2-fluoro-5-methoxyphenyl)boronicacid1N-9024-chloro-2-fluoro-5-methoxybenzeneboronic acidN11811EN300-7366033F218328

Datenbank-Bezeichner

CAS: 153122-60-2
PubChem CID: 10932600
DTXSID: DTXSID20448809
EC Number: 694-855-2

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Siedepunkt: 348.5 · 348.5±52.0 °C(Predicted)
Dichte: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 7.71 · 7.71±0.58(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, 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 2 reports by companies from 2 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.