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(2R)-1-phenyl-N-(trideuteriomethyl)propan-2-amine:hydrochloride structure
(2R)-1-phenyl-N-(trideuteriomethyl)propan-2-amine:hydrochloride structure

(2R)-1-phenyl-N-(trideuteriomethyl)propan-2-amine:hydrochloride

Iupac Name:thiourea
CAS No.:62-56-6
Molecular Weight:76.117
1. Names and Identifiers
1.1 Name
(2R)-1-phenyl-N-(trideuteriomethyl)propan-2-amine:hydrochloride
1.2 CAS No.
62-56-6
1.3 CID
2723790
1.4 Molecular Formula
C15H21NO2 (isomer)
1.5 Inchi
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
1.6 InChkey
UMGDCJDMYOKAJW-UHFFFAOYSA-N
1.7 Canonical Smiles
C(=S)(N)N
1.8 Isomers Smiles
C(=S)(N)N
2. Properties
3.1 Melting point
171-175℃
3.1 Refractive index
1.637 (30 C)
3.1 Precise Quality
76.00950
3.1 PSA
84.13000
3.1 logP
0.58930
3. Safety and Handling
4.1 Symbol
GHS07, GHS08, GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R40;R51/53;R63
4.1 Safety Statements
S36/37;S61
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H302-H351-H361d-H411
4.1 RIDADR
UN 2877/2811
4.1 Caution Statement
P201-P273-P301 + P312 + P330-P308 + P313-P391-P501
4.1 WGK Germany
2
4.1 RTECS
YU2800000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H351 Suspected of causing cancer

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

5. Computational chemical data
  • Molecular Weight:76.117g/mol
  • Molecular Formula:C15H21NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.8
  • Exact Mass:76.00951931
  • Monoisotopic Mass:76.00951931
  • Complexity:29
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:84.1
  • Heavy Atom Count:4
  • 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
6. Question & Answer
  • Visualize a carbon with its four bonds being two methyl (CH3) groups and a double-bonded oxygen (called a keto group.) This is urea. Replace the oxygen with a sulfur (which is right under oxygen on the periodic table, and it is thiourea. The “thio” term means sulfur.
  • I really want to know how this reaction works: S C ( N H X 2 ) X 2 + 2 N H X 3 ⟶ C H X 2 N X 2 + 2 N H X 4 X + + S X 2 − ( S = C ( N H X 2 ) X 2 + 2 N H X 3 ⟶ H X 2 C = N = N + S ( N H X 4 ) X 2 ) " style="text-align: center; position: relative;" tabindex="0" id="Ma...
  • I was going through a list of monodentate ligands, and I came across examples like H X 2 O H X 2 O (which has 2 lone pairs), B r X ? B r X ? , I X ? I X ? (both of them have more than one lone pair). Similarly, thiourea has 4 lone pairs in all (2 from nitrogen and sulphur each). When I searched abo...
  • I'm using GAMESS to run a geometry optimization on a thiourea molecule, using PM6. However, the output file keeps displaying the error message, "NO FORCE FIELD, SCF DOES NOT CONVERGE." Is there an error in my input code? $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=100 MULT=1 COORD=UNIQUE NOSYM=1 $ END...
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