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Home> Hot Product Listed 1   > 1,3-Dithiolane,2-(3-bromophenyl)-
30516-87-1 structure

1,3-Dithiolane,2-(3-bromophenyl)-

CAS No.:30516-87-1
Molecular Weight:267.24132
Molecular Formula:C15H18O6 (isomer)
Names and Identifiers
Synonyms

1,3-DITHIOLANE, 2-(m-BROMOPHENYL)-

Inchi
InChI=1/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
Canonical Smiles
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]
Isomers Smiles
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
Properties
Density
0.884
Melting Point
106-112℃
Boiling Point
224.8ºC at 760mmHg
Refractive Index
47 ° (C=1, H2O)
Flash Point
357.7°C
Safety and Handling
Risk Statements
R40
Safety Statements
S36/37/39;S45
Hazard Note
H351
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

Carcinogenicity, Category 1B

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H341 Suspected of causing genetic defects

H350 May cause cancer

H361 Suspected of damaging fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:267.24132g/mol
  • Molecular Formula:C15H18O6
  • XLogP3-AA:0
  • Exact Mass:267.096754
  • Monoisotopic Mass:267.096754
  • Complexity:484
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:93.2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:3
  • 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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