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2-butylsulfanyl-1,3,2-dithiaphospholane structure
2-butylsulfanyl-1,3,2-dithiaphospholane structure

2-butylsulfanyl-1,3,2-dithiaphospholane

Iupac Name:4-aminobenzenesulfonic acid
CAS No.:121-57-3
Molecular Weight:173.18968
1. Names and Identifiers
1.1 Name
2-butylsulfanyl-1,3,2-dithiaphospholane
1.2 Synonyms

2-(butylsulfanyl)-1,3,2-dithiaphospholane AC1L719U CTK2H9875 DTXSID30326482 LP047888 nsc529007

1.3 CAS No.
121-57-3
1.4 CID
8479
1.5 Inchi
InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
1.6 InChkey
HVBSAKJJOYLTQU-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CC=C1N)S(=O)(=O)O
1.8 Isomers Smiles
C1=CC(=CC=C1N)S(=O)(=O)O
2. Properties
3.1 Melting point
288℃ (dec)
3.1 Refractive index
1.5500 (estimate)
3.1 Vapour pressure
1X10-9 mm Hg at 25 deg (est)
3.1 Precise Quality
173.01500
3.1 PSA
88.77000
3.1 logP
2.17750
3. Safety and Handling
4.1 Symbol
GHS05
4.1 Signal Word
Danger
4.1 Risk Statements
R36/38;R43
4.1 Safety Statements
S24;S37
4.1 Packing Group
Z01
4.1 Hazard Declaration
H314
4.1 RIDADR
25kgs
4.1 Caution Statement
P280-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
WP3895500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

Response

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:173.18968g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:173.01466426
  • Monoisotopic Mass:173.01466426
  • Complexity:211
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:88.8
  • Heavy Atom Count:11
  • 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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