CAS 1899-93-0 3-Methylbenzenesulphonyl chloride (HCID 2734595)

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Basic information

CAS: 1899-93-0
Standard SMILES: Cc1cccc(S(=O)(=O)Cl)c1
InChIKey: KFPMLWUKHQMEBU-UHFFFAOYSA-N
Molecular formula: C7H7ClO2S
Average molar mass: 190.65 g/mol
Monoisotopic mass: 189.98552814

Names & identifiers

Preferred name: 3-Methylbenzenesulphonyl chloride
IUPAC: 3-methylbenzenesulfonyl chloride
English name: m-Toluenesulfonyl chloride
Molecular formula: C7H7ClO2S
Molecular weight: 190.65

Names & synonyms

3-methylbenzenesulphonyl chlorideRefChem:504141628-747-31899-93-03-methylbenzenesulfonyl Chloridem-Toluenesulfonyl chloride3-Toluenesulfonyl chloride3-methylbenzene-1-sulfonyl chlorideBenzenesulfonyl chloride, 3-methyl-3-methyl-benzenesulfonyl chlorideMFCD000517473-methylphenylsulfonyl chloride

Show more names

AKOS BBS-00006608M-TOLUENESULFONYL CHParoxetine Impurity 32m-Tolylsulfonyl chloridem-Toluensulfonyl chloridm-Toluensulfonyl chloride3-(Chlorosulphonyl)toluene

3-toluenesulphonyl chloridem-methylphenylsulfonylchlorideDTXSID90370380AKOS000266228AKOS024348805AS-33213CS-00737863-methylbenzenesulfonic acid chloride

Database identifiers

CAS: 1899-93-0
PubChem CID: 2734595
DTXSID: DTXSID90370380
EC Number: 628-747-3
Nikkaji: J309.021C

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 108 °C · 108 °C
Boiling point: 252 · 252-253 °C (lit.)
Density: 1.314 g/mL · 1.314 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5490(lit.)
Flash point: 225 °F · 225 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: liquid
color: Clear, faint red to brown
Water Solubility: Reacts with water.
Sensitive: Moisture Sensitive
BRN: 2087865 · 2087865
InChI: 1S/C7H7ClO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3
InChIKey: KFPMLWUKHQMEBU-UHFFFAOYSA-N
SMILES: Cc1cccc(c1)S(Cl)(=O)=O
CAS DataBase Reference

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29049090
risk_code: 34-29
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Chemistry & industry

Applications · 2 items

UsesReactant involved in they synthesis of biologically active molecules including small molecule ligands for the Stat3 SH2 domain, aryldisulfonamides with antibacterial activity, quinazoline analogs for the treatment of Gaucher disease, 17β-HSD2 inhibitors for the treatment of osteoporosis, isoindoline-5-propenehydroxamates for use as histone deactylase inhibitors.

General Descriptionm-Toluenesulfonyl chloride can be synthesized via chlorination of m-thiocresol in glacial acetic acid.