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Home> Hot Product Listed 2   > 2-Phenylpyrimidin-5-amine
122111-03-9 structure

2-Phenylpyrimidin-5-amine

CAS No.:122111-03-9
Molecular Weight:263.198146
Molecular Formula:C13H20CLNO (isomer)
Names and Identifiers
Synonyms

2-phenyl-pyrimidin-5-ylamine 5-amino-2-phenylpyrimidine AC1LFZYR AC1Q4WNG AC1Q52HK AK431462 AKOS001219371 DTXSID50354909 EN300-23860 F2124-0470 HMS1772M02 IFLAB-BB F2124-0470 L-2774 mfcd00520252 MOLPORT-002-470-964 SCHEMBL40296 STL480841 YUPYDSQWLFBBJJ-UHFFFAOYSA-N ZINC284082

Inchi
InChI=1/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1
Canonical Smiles
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F
Isomers Smiles
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F
Properties
Density
1.058
Melting Point
>250°C dec
Boiling Point
185 °C
Vapour
2.41E-11mmHg at 25°C
Alpha
D +48°; 365 +257.9° (c = 1.0 in deuterated water)
HS Code
29420000
Safety and Handling
Risk Statements
R21
Safety Statements
25-26-36/37-53
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 122111-03-9 EC: 2-Phenylpyrimidin-5-amine ·ECHA C&L Inventory for CAS: CAS: 122111-03-9 EC: 2-Phenylpyrimidin-5-amine
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:263.198146g/mol
  • Molecular Formula:C13H20CLNO
  • XLogP3-AA:_1.5
  • Exact Mass:263.071762
  • Monoisotopic Mass:263.071762
  • Complexity:426
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:108
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:3
  • 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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