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Home> Encyclopedia >   /  Animal Pharmaceuticals  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
(1R)-2-Methyl-1-(2-propoxyphenyl)propan-1-amine structure
(1R)-2-Methyl-1-(2-propoxyphenyl)propan-1-amine structure

(1R)-2-Methyl-1-(2-propoxyphenyl)propan-1-amine

Iupac Name:methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CAS No.:43210-67-9
Molecular Weight:299.34762
1. Names and Identifiers
1.1 Name
(1R)-2-Methyl-1-(2-propoxyphenyl)propan-1-amine
1.2 Synonyms

(R)-2-METHYL-1-(2-PROPOXYPHENYL)PROPAN-1-AMINE 1213684-46-8

1.3 CAS No.
43210-67-9
1.4 CID
3334
1.5 Molecular Formula
C9H10F4N2O (isomer)
1.6 Inchi
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
1.7 InChkey
HDDSHPAODJUKPD-UHFFFAOYSA-N
1.8 Canonical Smiles
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
1.9 Isomers Smiles
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
2. 3D Conformer
3. Properties
3.1 Melting Point
233℃
3.2 Refractive Index
1.709
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
26-36
4.3 Transport
HAZARD
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, 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)

H361 Suspected of damaging fertility or the unborn child

H410 Very toxic to aquatic life with long lasting effects

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.

P273 Avoid release to the environment.

Response

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

P391 Collect spillage.

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:299.34762g/mol
  • Molecular Formula:C9H10F4N2O
  • XLogP3-AA:3.6
  • Exact Mass:299.072847
  • Monoisotopic Mass:299.072847
  • Complexity:363
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:92.3
  • Heavy Atom Count:21
  • 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
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