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2-[2-Amino(methyl)-4-(trifluoromethyl)anilino]-1-ethanol structure
2-[2-Amino(methyl)-4-(trifluoromethyl)anilino]-1-ethanol structure

2-[2-Amino(methyl)-4-(trifluoromethyl)anilino]-1-ethanol

Iupac Name:2-chloroquinazoline
CAS No.:6141-13-5
Molecular Weight:164.592
1. Names and Identifiers
1.1 Name
2-[2-Amino(methyl)-4-(trifluoromethyl)anilino]-1-ethanol
1.2 Synonyms

2-((2-amino-4-(trifluoromethyl)phenyl)(methyl)amino)ethanol 2-{[2-amino-4-(trifluoromethyl)phenyl](methyl)amino}ethanol 8650AC AJ-93856 AK-74524 AKOS009376175 BG01533349 CTK8A4594 TR-068076 ZINC37383183

1.3 CAS No.
6141-13-5
1.4 CID
74054
1.5 Molecular Formula
C10H22CL2N2O (isomer)
1.6 Inchi
InChI=1S/C8H5ClN2/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H
1.7 InChkey
WMPTYRGXBUYONY-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C=NC(=N2)Cl
1.9 Isomers Smiles
C1=CC=C2C(=C1)C=NC(=N2)Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
110-120°C
4. Safety and Handling
4.1 Risk Statements
41
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

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/…if you feel unwell.

Storage

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

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:164.592g/mol
  • Molecular Formula:C10H22CL2N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.6
  • Exact Mass:164.014
  • Monoisotopic Mass:164.014
  • Complexity:140
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:25.8A^2
  • Heavy Atom Count:11
  • 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: AAADcYBzAAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAIAAAAADAjBHgQ90PYIEACg AzRnZACCgCkxAqAJ2CA4ZJiIKKLA2dGEJAhogAJIyCcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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