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Cyclohexanepropanoicacid, a-amino-2-(2-phosphonoethyl)-, (aR,1R,2S)- structure
Cyclohexanepropanoicacid, a-amino-2-(2-phosphonoethyl)-, (aR,1R,2S)- structure

Cyclohexanepropanoicacid, a-amino-2-(2-phosphonoethyl)-, (aR,1R,2S)-

Iupac Name:4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine
CAS No.:101-05-3
Molecular Weight:275.517
1. Names and Identifiers
1.1 Name
Cyclohexanepropanoicacid, a-amino-2-(2-phosphonoethyl)-, (aR,1R,2S)-
1.2 Synonyms

CHEMBL107660 D00MFY GPI 3000 gpi-3000 NPC 17742 npc-17742

1.3 CAS No.
101-05-3
1.4 CID
7541
1.5 Inchi
InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)
1.6 InChkey
IMHBYKMAHXWHRP-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl
1.8 Isomers Smiles
C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl
2. 3D Conformer
3. Properties
3.1 Density
1.28
3.2 Melting Point
159-160℃
3.3 Vapour
Negligible (NTP, 1992)
3.4 Refractive Index
1.679
4. Safety and Handling
4.1 Risk Statements
R20;R21;R22
4.2 Safety Statements
22-60-61
4.3 Transport
UN3077 9/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

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

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

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.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:275.517g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:273.958
  • Monoisotopic Mass:273.958
  • Complexity:221
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:50.7A^2
  • Heavy Atom Count:16
  • 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: AAADcYBzgAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAIQAAAACAqBECAx0IbIEACg ACRCZACCAAkhB4AJiAAAZoiIKCLBm5HEIAhokAJIyCcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAA AA==
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