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Benzenemethanol, α-methyl-2-(4-morpholinyl)-, (αS)- structure
Benzenemethanol, α-methyl-2-(4-morpholinyl)-, (αS)- structure

Benzenemethanol, α-methyl-2-(4-morpholinyl)-, (αS)-

Iupac Name:1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfinyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CAS No.: 73851-70-4
Molecular Weight:330.403
Modify Date.: 2022-03-16 02:53
1. Names and Identifiers
1.1 Name
Benzenemethanol, α-methyl-2-(4-morpholinyl)-, (αS)-
1.2 CAS No.
73851-70-4
1.3 CID
62986
1.4 Molecular Formula
C14H14OS (isomer)
1.5 Inchi
InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
1.6 InChkey
SKHXRNHSZTXSLP-UHFFFAOYSA-N
1.7 Canonical Smiles
CNC(=C[N+](=O)[O-])NCCS(=O)CC1=CC=C(O1)CN(C)C
1.8 Isomers Smiles
CNC(=C[N+](=O)[O-])NCCS(=O)CC1=CC=C(O1)CN(C)C
2. Properties
3.1 Density
1.438±0.06 g/cm3(Predicted)
3.1 Refractive index
1.577
3.1 Precise Quality
330.13600
3.1 PSA
122.54000
3.1 logP
2.64520
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
37-42/43
4.1 Safety Statements
22-36/37
4.1 Hazard Declaration
H317-H334-H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P280-P342 + P311
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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: 330.403g/mol
  • Molecular Formula: C14H14OS
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.2
  • Exact Mass: 330.13617637
  • Monoisotopic Mass: 330.13617637
  • Complexity: 411
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 123
  • Heavy Atom Count: 22
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 1
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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