3-Chloropropyl p-toluenesulfonate

HCID 69434

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Basic information

CAS: 632-02-0
Standard SMILES: Cc1ccc(S(=O)(=O)OCCCCl)cc1
InChIKey: NQCQVNHLNXCSPY-UHFFFAOYSA-N
Molecular formula: C10H13ClO3S
Average molar mass: 248.73 g/mol
Monoisotopic mass: 248.0273931

Names & identifiers

Preferred name: 3-Chloropropyl p-toluenesulfonate
IUPAC: 3-chloropropyl 4-methylbenzenesulfonate
English name: 1-Chloro-3-(tolene-p-sulphonyloxy) propane
Molecular formula: C10H13ClO3S
Molecular weight: 248.73

Names & synonyms

3-chloropropyl 4-methylbenzenesulfonate3-Chloropropyl p-toluenesulfonate3-chloropropyl 4-methylbenzene-1-sulfonate1-Propanol, 3-chloro-, 1-(4-methylbenzenesulfonate)Y9AUH8WW2U3-CHLOROPROPYL TOSYLATENSC-8593-CHLOROPROPYL P-TOSYLATEDTXSID10883346O-(P-TOLYLSULFONYL)-3-CHLOROPROPANOLTOLUENE-4-SULFONIC ACID 3-CHLOROPROPYL ESTERRefChem:93536

Show more names

3-CHLOROPROPYLTOSYLATETOLYL-(3-CHLOROPROPYL)-ETHER3-Chloropropylp-toluensulfonate3-CHLOROPROPYL-P-TOLUENESULFONATE3-(3-chloropropyl)-4-methylbenzenesulfonate4-Methylbenzenesulfonic acid 3-chloropropyl ester

DTXCID101022884660-172-3632-02-0MFCD000928811-Propanol, 3-chloro-, 4-methylbenzenesulfonate3-Chloropropyl-p-toluene sulfonate1-Chloro-3-(tolene-p-sulphonyloxy) propane1-Chloro-3-(tolene-p-sulphonyloxy)propane

Database identifiers

CAS: 632-02-0
PubChem CID: 69434
DTXSID: DTXSID10883346
UNII: Y9AUH8WW2U
EC Number: 660-172-3
Nikkaji: J421.519B

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 263

Physicochemical properties

Boiling point: 216 · 216-219 °C(Press: 17 Torr)
Density: 1.2674 g/cm3 · 1.2674 g/cm3
storage temp.: 2 · 2-8°C
FDA UNII: 9 AUH8WW2U · Y9AUH8WW2U
EPA Substance Registry System: 1 · 1-Propanol, 3-chloro-, 4-methylbenzenesulfonate (632-02-0)
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301-H311-H331-H341
Precautionary statements: 201 · P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 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 (100%)；Skin Sens. 1 (100%)

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS06,GHS08
Hazard statements: H301-H311-H331-H341
Precautionary statements: P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501