Methyl 4-(Chlorosulfonyl)benzoate

HCID 4738388CAS 69812-51-7

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIKey: MOFQDKOKODUZPK-UHFFFAOYSA-N
Summenformel: C8H7ClO4S
Durchschnittliche Molmasse: 234,66 g/mol
Monoisotopische Masse: 233,9753576

Namen und Bezeichner

Bevorzugter Name: Methyl 4-(Chlorosulfonyl)benzoate
IUPAC: methyl 4-chlorosulfonylbenzoate
Englischer Name: 4-(Chlorosulfonyl)-benzoic acid methyl ester
Summenformel: C8H7ClO4S
Molmasse: 234.66

Namen und Synonyme

Methyl 4-(Chlorosulfonyl)benzoate69812-51-7DTXSID40406204RefChem:816018DTXCID50357056822-349-5methyl 4-chlorosulfonylbenzoate4-Chlorosulfonyl-benzoic acid methyl ester4-Chlorosulfonylbenzoic acid methyl ester4-(CHLOROSULFONYL)-BENZOIC ACID METHYL ESTERMFCD00627554BENZOIC ACID, 4-(CHLOROSULFONYL)-, METHYL ESTER

Weitere Namen anzeigen

Methyl p-(chlorosulfonyl)benzoate4-Carbomethoxybenzenesulfonyl chloridep-(Carbomethoxy)benzenesulfonyl chloride4-(Methoxycarbonyl)benzenesulfonyl chlorideMETHYL 4-(CHLOROSULFONYL)BENZOATE(RS20013285)methyl 4-(chlorosulfonyl)benzoate(SALTDATA: FREE)Benzoic acid, 4-(chlorosulfonyl)-, methyl ester (9CI)

4-chlorosulfonyl benzoic acid methyl estermethyl4-chlorosulfonylbenzoateSCHEMBL118882MOFQDKOKODUZPK-UHFFFAOYSA-N4-chlorosulfonyl benzoic acid methy4-carbomethoxyphenylsulfonyl chlorideSBB0815994-carbomethoxy-phenylsulfonyl chloride

Datenbank-Bezeichner

CAS: 69812-51-7
PubChem CID: 4738388
DTXSID: DTXSID40406204
EC Number: 822-349-5
Nikkaji: J461.276K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 68,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 298

Physikochemische Eigenschaften

Schmelzpunkt: 72 · 72-73℃
Siedepunkt: 126 °C · 126 °C(Press: 0.05 Torr)
Dichte: 1.431 · 1.431
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
Farbe: Faint to light orange
InChI: InChI=1S/C8H7ClO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3
InChIKey: MOFQDKOKODUZPK-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(S(Cl)(=O)=O)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (50%)；Skin Corr. 1B (100%)；Eye Dam. 1 (50%)；Acute Tox. 4 (50%)

Sicherheitsdaten

ridadr: 3261
hs_code: 2904990090
hazard_class: IRRITANT
packing_group: Ⅲ

Chemie und Industrie

Anwendungen

Verwenden4-(Chlorosulfonyl)-benzoic acid methyl ester can be used as an organic synthesis raw material for the preparation of other heterocyclic compounds.