4-Chloromandelic acid

HCID 10299CAS 492-86-4

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Grundinformationen

Standard-SMILES: O=C(O)C(O)c1ccc(Cl)cc1
InChIKey: BWSFWXSSALIZAU-UHFFFAOYSA-N
Summenformel: C8H7ClO3
Durchschnittliche Molmasse: 186,59 g/mol
Monoisotopische Masse: 186,00837176

Namen und Bezeichner

Bevorzugter Name: 4-Chloromandelic acid
IUPAC: 2-(4-chlorophenyl)-2-hydroxyacetic acid
Lokaler Name: 4-Chlormandelsaeure
Englischer Name: 4-Chloromandelic acid
Summenformel: C8H7ClO3
Molmasse: 186.59

Namen und Synonyme

4-CHLOROMANDELIC ACIDPara-chloromandelic acidBenzeneacetic acid, 4-chloro-.alpha.-hydroxy-DTXSID30883404Benzeneacetic acid, 4-chloro-alpha-hydroxy-EINECS 207-764-6DL-4-Chloromandelic acidAI3-166484-Chloro-.alpha.-hydroxybenzeneethanoic acidRefChem:98585DTXCID008935954-Chloro-alpha-hydroxybenzeneethanoic acid

Weitere Namen anzeigen

TIMTEC-BB SBB0083254-Chloromandelic aciPARA-CHLOROMANDELICACID4-Chloromandelicacid,98%4-Chloromandelic acid,95%DL-P-CHLORO MANDELIC ACIDP-CHLORO-DL-MANDELIC ACID

207-764-6BWSFWXSSALIZAU-UHFFFAOYSA-N492-86-42-(4-chlorophenyl)-2-hydroxyacetic acidp-Chloromandelic acid4-Chloro-DL-mandelic acid7138-34-3(4-Chlorophenyl)(hydroxy)acetic acid

Datenbank-Bezeichner

CAS: 492-86-4、7138-34-3
PubChem CID: 10299
DTXSID: DTXSID30883404
ChEMBL: CHEMBL3247382
EC Number: 207-764-6、679-590-2
Nikkaji: J182.241A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 164

Experimentelle und physikochemische Eigenschaften

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Collision Cross Section135.63 Å² [M-H]-

Physikochemische Eigenschaften

Schmelzpunkt: 114 · 114-118 °C
Siedepunkt: 266.91 °C · 266.91°C (rough estimate)
Dichte: 1.3245 · 1.3245 (rough estimate)
Brechungsindex: 1.525 · 1.5250 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 3.14 · 3.14±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to light yellow
BRN: 1567759 · 1567759
InChI: InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey: BWSFWXSSALIZAU-UHFFFAOYSA-N
SMILES: C(C1C=CC(Cl)=CC=1)(O)C(=O)O
CAS Datenbank: 492 · 492-86-4(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzeneacetic acid, 4-chloro-.alpha.-hydroxy- (492-86-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (28.6%)

Skin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29181990
risk_code: 36/37/38-22
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-36-26-37/39
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationBenzeneacetic acid, 4-chloro-.alpha.-hydroxy-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden4-Chloromandelic acid has been used as a catalyst for Michael Addition of 2-(1-Ethylpropoxy)acetaldehyde to N-[(1Z)-2-Nitroethenyl]acetamide. As well, it has been used as a nucleation inhibitor for dutch resolution for diastereomers of racemic 3-methoxyphenylethylamine with chiral mandelic acid.