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Home> Encyclopedia >   /  Cardiovascular Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Hormones and synthetic substitutes  /  Organic Intermediate
1-(4-fluoro-2-methylphenyl)ethan-1-amine hydrochloride structure
1-(4-fluoro-2-methylphenyl)ethan-1-amine hydrochloride structure

1-(4-fluoro-2-methylphenyl)ethan-1-amine hydrochloride

Iupac Name:1,3-dimethyl-7H-purine-2,6-dione
CAS No.:58-55-9
Molecular Weight:180.16400
1. Names and Identifiers
1.1 Name
1-(4-fluoro-2-methylphenyl)ethan-1-amine hydrochloride
1.2 CAS No.
58-55-9
1.3 CID
2153
1.4 Molecular Formula
C12H20N4O2 (isomer)
1.5 Inchi
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
1.6 InChkey
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
1.7 Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)NC=N2
1.8 Isomers Smiles
CN1C2=C(C(=O)N(C1=O)C)NC=N2
2. 3D Conformer
3. Properties
3.1 Density
1.26±0.1 g/cm3(Predicted)
3.2 Melting Point
271-273°C
3.3 Boiling Point
369.3±42.0 °C(Predicted)
3.4 Vapour
5.12X10-9 mm Hg at 25 deg C (est)
3.5 Refractive Index
1.737
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S7-S16-S36/37-S45
4.3 HazardClass
6.1(b)
4.4 PackingGroup
III
4.5 Transport
UN 2811 6.1/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

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

P330 Rinse mouth.

Storage

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:180.16400g/mol
  • Molecular Formula:C12H20N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0
  • Exact Mass:180.065
  • Monoisotopic Mass:180.065
  • Complexity:267
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:69.3A^2
  • Heavy Atom Count:13
  • 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: AAADccBjsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQAAAACAgBlgQHsBfJkACo AQdxdACAgC2XEKABUYGoVECASAhASCAUAIgIByJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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