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Benzenamine, N-phenyl-,hexabromo deriv. structure
Benzenamine, N-phenyl-,hexabromo deriv. structure

Benzenamine, N-phenyl-,hexabromo deriv.

Iupac Name:1,2-benzothiazol-3-one
CAS No.:2634-33-5
Molecular Weight:151.183
1. Names and Identifiers
1.1 Name
Benzenamine, N-phenyl-,hexabromo deriv.
1.2 Synonyms

Hexabromodiphenylamine

1.3 CAS No.
2634-33-5
1.4 CID
17520
1.5 Inchi
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
1.6 InChkey
DMSMPAJRVJJAGA-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C2C(=C1)C(=O)NS2
1.8 Isomers Smiles
C1=CC=C2C(=C1)C(=O)NS2
2. 3D Conformer
3. Properties
3.1 Density
1.557
3.2 Melting Point
154-158℃
3.3 Boiling Point
374.7°C at 760 mmHg
3.4 Vapour
0.183mmHg at 25°C
3.5 Refractive Index
1.66
3.6 Flash Point
145.2°C
4. Safety and Handling
4.1 Risk Statements
R22;R38;R41;R43;R50
4.2 Safety Statements
S24;S26;S37/39;S61
4.3 HazardClass
9
4.3 Hazard Note
H302; H315; H317; H318; H400
4.4 PackingGroup
III
4.5 Transport
UN 3077
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Skin sensitization, Category 1

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H318 Causes serious eye damage

H317 May cause an allergic skin reaction

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

P273 Avoid release to the environment.

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/...

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

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

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:151.183g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:151.009
  • Monoisotopic Mass:151.009
  • Complexity:160
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:54.4A^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: AAADcYBiIABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgQQQAAADACB2AAwAYBAAACI AiFSEACCABAkAAAIiBkABMgIIDKAlRGAIQBggAAIiYcYiACOAAAAAAAEAAAAAAAAAAgAAAAAAAAA AA==
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