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Home> Hot Product Listed 4   > 4-Hexen-2-ol, 4-(phenylsulfonyl)-, (E)-
120-78-5 structure

4-Hexen-2-ol, 4-(phenylsulfonyl)-, (E)-

CAS No.:120-78-5
Molecular Weight:332.48672
Molecular Formula:C24H17BRN4O2S2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
InChkey
AFZSMODLJJCVPP-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3
Properties
Melting Point
177-180℃
Vapour
0mmHg at 25°C
Refractive Index
1.752
HS Code
29342020
Safety and Handling
Risk Statements
R31;R43;R50/53
Safety Statements
S36/37;S60;S61
Transport
UN 3077
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10000_100000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
CHEMICAL INSPECTION & REGULATION SERVICE LIMITED 2010
CHEMICAL INSPECTION & REGULATION SERVICE LIMITED 2012
CHEMICAL INSPECTION & REGULATION SERVICE LIMITED 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P391 Collect spillage.

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:332.48672g/mol
  • Molecular Formula:C24H17BRN4O2S2
  • Exact Mass:331.957031
  • Monoisotopic Mass:331.957031
  • Complexity:311
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:133
  • Heavy Atom Count:20
  • 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
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