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51-67-2 structure

2-(4-Hydroxyphenyl)ethylamine

Iupac Name:4-(2-aminoethyl)phenol
CAS No.:51-67-2
EINECS(EC#): 200-115-8
Molecular Weight:137.182
Molecular Formula:C8H11NO (isomer)
1. Names and Identifiers
1.1 Synonyms

(4-hydroxyphenyl)ethylamine .alpha.-(4-hydroxyphenyl)-.beta.-aminoethane .beta.-(4-hydroxyphenyl)ethylamine [3h]-tyramine 2-(4-hydroxyphenyl)ethanamine 2-(4'-hydroxyphenyl)ethylamine 2-(4-hydroxy-phenyl)ethylamine 2-(4-hydroxyphenyl)-ethylamine 2-(p-Hydroxyphenyl)ethylamin 2-(p-hydroxyphenyl)ethylamine 21758-EP2281563A1 21758-EP2298312A1 21758-EP2314571A2 4-(2-aminoethyl)-pheno 4-(2-aminoethyl)phenol 4-(2-amino-ethyl)-phenol 4-(2-aminoethyl)-phenol 4-(2-Aminoethyl)-phenol (thyramin) 4-13-00-01788 (beilstein handbook reference) 4-aminoethylphenol 4-hydroxy phenylethylamine 4-hydroxy-.beta.-phenylethylamine 4-hydroxy-benzeneethanamin 4-hydroxy-benzeneethanamine 4-hydroxy-beta-phenylethylamine 4-hydroxyphenethylamine 4-Hydroxy-phenethylamine 4-hydroxyphenylethylamine a-(4-hydroxyphenyl)-b-aminoethane A0302 AB00051887-15 AB0010532 AC1L1KQE AC1Q54AZ ACMC-1AQH1 aef AJ-08146 AK110334 AKOS000156022 alpha-(4-hydroxyphenyl)-beta-aminoethane alpha.-(4-hydroxyphenyl)-beta-aminoethane AN-41614 ANW-31318 AS-11671 b-(4-hydroxyphenyl)ethylamine BB_NC-1362 BBL027695 bdbm29135 benzeneethanamine, 4-hydroxy- beta-(4-hydroxyphenyl)ethylamine beta-hydroxyphenylethylamine BIDD:ER0507 BIOMOL-NT_000075 BMSE000243 BPBIO1_001394 BRD-K53893978-001-03-1 brn 1099914 BSPBIO_002445 C00483 CCG-39684 CHEBI:15760 chembl11608 cid_5610 CS-W007606 CTK1G9434 D01VFT D0C5RZ DB08841 DIVK1C_000918 dsstox_cid_23874 DTXSID2043874 DZGWFCGJZKJUFP-UHFFFAOYSA-N einecs 200-115-8 FT-0651978 gtpl2150 HMS1923C19 HMS2235J05 HMS502N20 hsdb 2132 I01-2032 IDI1_000918 KB-204477 KB-62189 KBIO1_000918 KBIO2_001693 KBIO2_004261 KBIO2_006829 KBIO3_001665 KBIOGR_002405 KBIOSS_001693 KS-00000NMU LOPAC0_001136 lopac-t-2879 LS-103895 LS-103913 l-tyramine MCULE-3986856320 mfcd00008193 mfcd00149002 MLS000079096 MOLPORT-000-698-914 NCGC00016011-01 NCGC00016011-02 NCGC00016011-03 NCGC00016011-04 NCGC00016011-05 NCGC00016011-06 NCGC00016011-07 NCGC00016011-08 NCGC00016011-09 NCGC00016011-10 NCGC00016011-11 NCGC00016011-12 NCGC00016011-14 NCGC00063825-04 NCGC00063825-05 NCGC00063825-06 NCGC00063825-07 NCGC00063825-08 NINDS_000918 nsc 249188 nsc249188 nsc-249188 OPERA_ID_887 OPREA1_294339 p-(2-aminoethyl)phenol p-(2-aminoethyl)-phenol p-.beta.-aminoethylphenol para-tyramine p-beta-aminoethylphenol phenethylamine, p-hydroxy- phenol, 4-(2-aminoethyl)- phenol, p-(2-aminoethyl)- p-hydroxy-.beta.-phenethylamine p-hydroxy-.beta.-phenylethylamine p-hydroxy-beta-phenethylamine p-hydroxy-beta-phenylethylamine p-hydroxyphenethylamine p-hydroxyphenylethylamine p-hydroxy-phenylethylamine p-tyramine RTC-060462 SC-15191 SCHEMBL4111 SGCUT00017 smr000059295 SPBIO_000696 SPECTRUM_001213 SPECTRUM2_000738 SPECTRUM210400 SPECTRUM3_000693 SPECTRUM4_001801 SPECTRUM5_000501 sr-01000075365 SR-01000075365-5 ST24033343 ST51037693 STK531130 SY002127 systogene T-8910 T-8911 TC-060462 tenosin-wirkstoff TO_000085 tocosine TRA0098101 tyramin tyramine Tyramine (Free Base) tyramine base tyramine, 98%, fg tyramine, 99% tyramine, analytical standard tyramine, free base tyramine, vetec(tm) reagent grade, 99% Tyramine,98% tyrosamine uteramine wln: z2r dq X8ZC7V0OX3 ZINC2233

1.2 Inchi
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
1.3 InChkey
DZGWFCGJZKJUFP-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC(=CC=C1CCN)O
2. 3D Conformer
3. Properties
3.1 Appearance
yellow to brown crystals
3.2 Density
1.103
3.3 Melting Point
155-163℃
3.4 Boiling Point
175-181℃ (8 mmHg)
3.5 Flash Point
165°C
3.6 Solubility
Slightly soluble
3.7 Color/Form
CRYSTALS FROM BENZENE OR ALCOHOL
PLATES OR NEEDLES FROM BENZENE, NEEDLES FROM WATER
3.8 Other physical and chemical properties
Solid
3.9 Stability
Stable. Incompatible with strong acids, strong oxidizing agents.
3.9 Stability
3.10 HS Code
2922299090
3.11 Storage temp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3.12 Spectral properties
MAX ABSORPTION: 535 NM (LOG E= 2.78); SADTLER REF NUMBER: 7501 (IR, PRISM)
MASS: 325 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
Intense mass spectral peaks: 77 m/z, 108 m/z, 137 m/z
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S26;S37/39
4.4 Transport
25kgs
4.5 Octanol/Water Partition Coefficient
Log Kow = 0.72
4.6 Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
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

8. Computational chemical data
  • Molecular Weight:137.182g/mol
  • Molecular Formula:C8H11NO
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.1
  • Exact Mass:137.084
  • Monoisotopic Mass:137.084
  • Complexity:87.3
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:46.2A^2
  • Heavy Atom Count:10
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQwBoBAAgCA AiBCAAACAAAgIAAIiIAGCIgIJiKCkROAcAAk0BEImAeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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