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1-hydroxy-1-(2-methoxyphenyl)propan-2-aminium chloride structure
1-hydroxy-1-(2-methoxyphenyl)propan-2-aminium chloride structure

1-hydroxy-1-(2-methoxyphenyl)propan-2-aminium chloride

Iupac Name:N-[(prop-2-enoylamino)methyl]prop-2-enamide
CAS No.:110-26-9
Molecular Weight:154.1665
1. Names and Identifiers
1.1 Name
1-hydroxy-1-(2-methoxyphenyl)propan-2-aminium chloride
1.2 Synonyms

[1-hydroxy-1-(2-methoxyphenyl)propan-2-yl]azanium chloride AC1L2KVU alpha-(1-Aminoethyl)-2-methoxybenzyl alcohol hydrochloride BENZYL ALCOHOL, alpha-(1-AMINOETHYL)-2-METHOXY-, HYDROCHLORIDE

1.3 CAS No.
110-26-9
1.4 CID
8041
1.5 Molecular Formula
C24H27NO2 (isomer)
1.6 Inchi
InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)
1.7 InChkey
ZIUHHBKFKCYYJD-UHFFFAOYSA-N
1.8 Canonical Smiles
C=CC(=O)NCNC(=O)C=C
1.9 Isomers Smiles
C=CC(=O)NCNC(=O)C=C
2. Properties
3.1 Melting point
185℃
3.1 Boiling point
351.1°C at 760 mmHg
3.1 Refractive index
1.513
3.1 Flash Point
139.8°C
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
154.07400
3.1 PSA
58.20000
3.1 logP
0.33010
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
S36/37
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H302-H332
4.1 RIDADR
UN 2811
4.1 WGK Germany
2
4.1 RTECS
AS3678000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:154.1665g/mol
  • Molecular Formula:C24H27NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.1
  • Exact Mass:154.074227566
  • Monoisotopic Mass:154.074227566
  • Complexity:167
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:58.2
  • Heavy Atom Count:11
  • 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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