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Carbamic acid,[(3-methyl-3-oxetanyl)methyl]-, ethyl ester (9CI) structure
Carbamic acid,[(3-methyl-3-oxetanyl)methyl]-, ethyl ester (9CI) structure

Carbamic acid,[(3-methyl-3-oxetanyl)methyl]-, ethyl ester (9CI)

Iupac Name:(2R)-2-amino-2-phenylacetic acid
CAS No.:875-74-1
Molecular Weight:151.165
1. Names and Identifiers
1.1 Name
Carbamic acid,[(3-methyl-3-oxetanyl)methyl]-, ethyl ester (9CI)
1.2 Synonyms

AK438337 AKOS017401197 Carbamic acid, [(3-methyl-3-oxetanyl)methyl]-, ethyl ester (9CI) carbamic acid, [(3-methyl-3-oxetanyl)methyl]-, ethyl ester (9ci) CTK8H0643 ethyl ((3-methyloxetan-3-yl)methyl)carbamate

1.3 CAS No.
875-74-1
1.4 CID
70134
1.5 Molecular Formula
C6H9BR (isomer)
1.6 Inchi
InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1
1.7 InChkey
ZGUNAGUHMKGQNY-SSDOTTSWSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C(C(=O)O)N
1.9 Isomers Smiles
C1=CC=C(C=C1)[C@H](C(=O)O)N
2. 3D Conformer
3. Properties
3.1 Density
0.979
3.2 Melting Point
302℃
3.3 Refractive Index
-158 ° (C=1, 1mol/L HCl)
3.4 Alpha
-156 o (C=1,1N HCL)
4. Safety and Handling
4.1 Risk Statements
R23/24/25
4.2 Safety Statements
S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:151.165g/mol
  • Molecular Formula:C6H9BR
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.7
  • Exact Mass:151.063
  • Monoisotopic Mass:151.063
  • Complexity:141
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:1
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCIBAAgCI AiDSCACCAAAgAAAIiIGABIgKIDKAlRGAYABkwAEIiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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