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Home> Hot Product Listed M   > MOLPORT-004-002-036
583-39-1 structure

MOLPORT-004-002-036

Iupac Name:1,3-dihydrobenzimidazole-2-thione
CAS No.:583-39-1
Molecular Weight:150.199
Molecular Formula:C19H14CLN3O2 (isomer)
Names and Identifiers
Synonyms

AB00712728-01 AC1LX7NO AKOS001033605 MCULE-9772998955 n-[(1s)-1-(1h-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-methoxybenzamide T5832102 Z56829292 ZINC2140469

Inchi
InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
InChkey
YHMYGUUIMTVXNW-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)NC(=S)N2
Properties
Vapour
0.00677mmHg at 25°C
Refractive Index
1.744
HS Code
29339910
Safety and Handling
Risk Statements
R22
Safety Statements
S24/25
PackingGroup
III
Transport
UN 2811 6.1/PG 3
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 INDIVIDUAL 10_100 view >
FULL JOINT 0_10 view >
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Sustainability Support Services (Europe) AB 2017
DIPHARMA FRANCIS srl 2013
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

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

Response

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

P330 Rinse mouth.

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.

P314 Get medical advice/attention if you feel unwell.

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:150.199g/mol
  • Molecular Formula:C19H14CLN3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:150.025
  • Monoisotopic Mass:150.025
  • Complexity:142
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:56.2A^2
  • Heavy Atom Count:10
  • 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: AAADcYBjAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAQQAAAACAiBEAAxwILAAACE ACRCQACCAAAhAgkIiAAAdIiIYCLAkZGUIAhokAJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAA AA==
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