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Home> Hot Product Listed T   > T6636617
57-66-9 structure

T6636617

Iupac Name:4-(dipropylsulfamoyl)benzoic acid
CAS No.:57-66-9
Molecular Weight:285.358
Molecular Formula:C17H19BRN2O3 (isomer)
Names and Identifiers
Synonyms

3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-{2-[(2-methylcyclohexyl)oxy]ethyl}urea MCULE-9005276812 MOLPORT-009-053-978 Z416054310

Inchi
InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChkey
DBABZHXKTCFAPX-UHFFFAOYSA-N
Canonical Smiles
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O
Properties
Melting Point
194-196℃
Safety and Handling
Risk Statements
R22;R40
Safety Statements
S36/37
Transport
3249
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 57-66-9 EC: T6636617 ·ECHA C&L Inventory for CAS: CAS: 57-66-9 EC: T6636617
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:285.358g/mol
  • Molecular Formula:C17H19BRN2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.2
  • Exact Mass:285.103
  • Monoisotopic Mass:285.103
  • Complexity:374
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:83.1A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceByOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQASAAADADB2AQyCYIAAgKI AiDSCHBCABAkAAAIiBkICMgIJjKAFRCEcQAkwAGImYeIyCCOEAAAAAAAAAAgAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:0086-27-59524646
  • Tel:86-311-66561638
  • Fax:86-311-66561638
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