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Home> Encyclopedia >   /  Benzene & Derivatives  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals
Benzamide, 4-amino-N-methyl-N-(4-thioxo-1(4H)-pyridinyl)- structure
Benzamide, 4-amino-N-methyl-N-(4-thioxo-1(4H)-pyridinyl)- structure

Benzamide, 4-amino-N-methyl-N-(4-thioxo-1(4H)-pyridinyl)-

Iupac Name:2,6-difluorobenzonitrile
CAS No.:1897-52-5
Molecular Weight:139.105
1. Names and Identifiers
1.1 Name
Benzamide, 4-amino-N-methyl-N-(4-thioxo-1(4H)-pyridinyl)-
1.2 CAS No.
1897-52-5
1.3 CID
74695
1.4 Molecular Formula
C11H9Br (isomer)
1.5 Inchi
InChI=1S/C7H3F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
1.6 InChkey
BNBRIFIJRKJGEI-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=C(C(=C1)F)C#N)F
1.8 Isomers Smiles
C1=CC(=C(C(=C1)F)C#N)F
2. Properties
3.1 Melting point
30-32℃
3.1 Refractive index
1.4875
3.1 Vapour pressure
1.23mmHg at 25°C
3.1 Precise Quality
139.02300
3.1 PSA
23.79000
3.1 logP
1.83648
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R20/21/22;R36/37/38
4.1 Safety Statements
S26;S36/37/39
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H302 + H312 + H332-H315-H319-H335
4.1 RIDADR
UN 1325
4.1 Caution Statement
P261-P280-P305 + P351 + P338
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

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:139.105g/mol
  • Molecular Formula:C11H9Br
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.8
  • Exact Mass:139.02335542
  • Monoisotopic Mass:139.02335542
  • Complexity:150
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:23.8
  • 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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