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ethyl 4-{[3-(trifluoromethyl)benzoyl]amino}phenylcarbamate structure
ethyl 4-{[3-(trifluoromethyl)benzoyl]amino}phenylcarbamate structure

ethyl 4-{[3-(trifluoromethyl)benzoyl]amino}phenylcarbamate

Iupac Name:5-bromopyridin-2-amine
CAS No.: 1072-97-5
Molecular Weight:173.0106
Modify Date.: 2022-02-11 09:10
1. Names and Identifiers
1.1 Name
ethyl 4-{[3-(trifluoromethyl)benzoyl]amino}phenylcarbamate
1.2 CAS No.
1072-97-5
1.3 CID
70622
1.4 Molecular Formula
C17H19N5O (isomer)
1.5 Inchi
InChI=1S/C5H5BrN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)
1.6 InChkey
WGOLHUGPTDEKCF-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=NC=C1Br)N
1.8 Isomers Smiles
C1=CC(=NC=C1Br)N
2. Properties
3.1 Density
1.2±0.1 g/cm3 (Predicted)
3.1 Melting point
135-138℃
3.1 Boiling point
368.0±37.0 C at 760 mmHg (Predicted)
3.1 Refractive index
1.5182 (estimate)
3.1 Flash Point
277.5±32.9 °C (Predicted)
3.1 Vapour pressure
0.0643mmHg at 25°C
3.1 Precise Quality
171.96400
3.1 PSA
38.91000
3.1 logP
2.00750
3. Safety and Handling
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26
4.1 Hazard Class
IRRITANT
4.1 RIDADR
UN 2811 6
4.1 WGK Germany
2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 173.0106g/mol
  • Molecular Formula: C17H19N5O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.2
  • Exact Mass: 171.96361
  • Monoisotopic Mass: 171.96361
  • Complexity: 76.8
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 38.9
  • Heavy Atom Count: 8
  • 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: AAADcYBjAAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHABQAAABqADBEgQ9sJJIEACgADJnZACCgCkxAiQI2CA4ZLiIIOLAkZGEIAhgkALIyjYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation