CAS 1664-54-6 DL-beta-Phenylalanine (HCID 69189)

Overview

3-amino-3-phenylpropanoic acid is a beta-amino acid that is beta-alanine substituted at position 3 by a phenyl group. It is a tautomer of a 3-ammonio-3-phenylpropanoate.

Names & identifiers

Preferred name: DL-beta-Phenylalanine
IUPAC: 3-amino-3-phenylpropanoic acid
English name: 3-(3-Aminophenyl)propionic acid
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

614-19-73-AMINO-3-PHENYLPROPANOIC ACIDDL-beta-Phenylalaninebeta-Phenyl-beta-alanineNSC-1979NSC-32026M8YVW47H6HCHEBI:68528RefChem:1083895210-371-23-Amino-3-phenylpropionic aciddl-3-Amino-3-phenylpropionic acid

Show more names

3-(3-Aminophenyl)propanoic acid3-(3-AMINOPHENYL)PRO3-(2-Carboxyethyl)anilinem-Aminohydrocinnamic acid3-aminohydrocinnamic acid3-aminophenylpropanoicacid3-Aminobenzenepropanoicacid3-Aminobenzenepropionic acid3-amine benzyl propionic acid3-(M-AMINOPHENYL)PROPIONIC ACID

H-DL-beta-Phe-OH3646-50-2H-DL-|A-Phe-OH3-Amino-3-phenyl-propanoic acid3-aminophenylpropionic acidDL-|A-PhenylalanineMFCD000080643-azanyl-3-phenyl-propanoic acid

Database identifiers

CAS: 1664-54-6、3646-50-2、614-19-7
PubChem CID: 69189
DTXSID: DTXSID70870691
ChEBI: CHEBI:68528
UNII: M8YVW47H6H
EC Number: 210-371-2
Nikkaji: J79.739A

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 99 °C · 99 °C
Boiling point: 356.2 · 356.2±17.0 °C(Predicted)
Density: 1.217 · 1.217±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 4.71 · 4.71±0.10(Predicted)
color: Light brown
BRN: 2804090 · 2804090
InChI: InChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5,10H2,(H,11,12)
InChIKey: SBHFVSXLYOBZKD-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=CC(N)=C1
CAS DataBase Reference: 1664 · 1664-54-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H228 (97.4%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P280, and P370+P378 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 13-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34196

Hazard Classes and CategoriesFlam. Sol. 1 (97.4%)

Safety data

wgk: WGK 3
hs_code: 2916399090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses3-(3-Aminophenyl)propionic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.