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2-Pyridinemethanol, a-(2-bromophenyl)- structure
2-Pyridinemethanol, a-(2-bromophenyl)- structure

2-Pyridinemethanol, a-(2-bromophenyl)-

Iupac Name:3H-1,3-benzothiazole-2-thione
CAS No.:149-30-4
Molecular Weight:167.2513
1. Names and Identifiers
1.1 Name
2-Pyridinemethanol, a-(2-bromophenyl)-
1.2 CAS No.
149-30-4
1.3 CID
697993
1.4 Molecular Formula
C9H15NO3S (isomer)
1.5 Inchi
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
1.6 InChkey
YXIWHUQXZSMYRE-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C2C(=C1)NC(=S)S2
1.8 Isomers Smiles
C1=CC=C2C(=C1)NC(=S)S2
2. 3D Conformer
3. Properties
3.1 Melting Point
172-180℃
3.2 Vapour
0.000844mmHg at 25°C
3.3 Refractive Index
1.783
4. Safety and Handling
4.1 Risk Statements
R43;R50/53
4.2 Safety Statements
S24;S37;S60;S61
4.3 HazardClass
6.1
4.4 PackingGroup
I; II; III
4.5 Transport
UN 3077
5. 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

6. Computational chemical data
  • Molecular Weight:167.2513g/mol
  • Molecular Formula:C9H15NO3S
  • XLogP3-AA:2.4
  • Exact Mass:166.986341
  • Monoisotopic Mass:166.986341
  • Complexity:158
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:69.4
  • 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
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