Methyl 4-(Chlorosulfonyl)benzoate (HCID 4738388)

Names & identifiers

Preferred name: Methyl 4-(Chlorosulfonyl)benzoate
IUPAC: methyl 4-chlorosulfonylbenzoate
English name: 4-(Chlorosulfonyl)-benzoic acid methyl ester
Molecular formula: C8H7ClO4S
Molecular weight: 234.66

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 68.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 298

Physicochemical properties

Melting point: 72 · 72-73℃
Boiling point: 126 °C · 126 °C(Press: 0.05 Torr)
Density: 1.431 · 1.431
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
color: 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
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310
RIDADR: 3261 · 3261
HazardClass: IRRITANT
PackingGroup: Ⅲ
HS Code: 2904990090 · 2904990090
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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

Safety data

ridadr: 3261
hs_code: 2904990090
Signal word: Danger
Symbol(GHS): GHS05
hazard_class: IRRITANT
packing_group: Ⅲ
Hazard statements: H314
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310

Chemistry & industry

Applications

Uses4-(Chlorosulfonyl)-benzoic acid methyl ester can be used as an organic synthesis raw material for the preparation of other heterocyclic compounds.