3-Chlor-p-anissure

3-Chloro-p-anisic acid

HCID 169982CAS 37908-96-6

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Grundinformationen

Standard-SMILES: COc1ccc(C(=O)O)cc1Cl
InChIKey: IBCQUQXCTOPJOD-UHFFFAOYSA-N
Summenformel: C8H7ClO3
Durchschnittliche Molmasse: 186,59 g/mol
Monoisotopische Masse: 186,00837176

Namen und Bezeichner

Bevorzugter Name: 3-Chloro-p-anisic acid
IUPAC: 3-chloro-4-methoxybenzoic acid
Lokaler Name: 3-Chlor-p-anissure
Englischer Name: 3-Chloro-4-methoxybenzoic acid
Summenformel: C8H7ClO3
Molmasse: 186.59

Namen und Synonyme

3-Chloro-4-methoxybenzoic acid37908-96-63-Chloro-p-anisic acidEINECS 253-708-9DTXSID20191343RefChem:500444DTXCID30113834253-708-9Benzoic acid, 3-chloro-4-methoxy-MFCD000165123-Chloro-4-methoxybenzoicAcidUNII-XE349DXL4Q

Weitere Namen anzeigen

RARECHEM AL BO 24003-CHLORO-4-ANISIC ACIDMethylparaben Impurity 203-chloro-4-methoxybenzoateTetrahydrozoline Impurity 63-CHLORO-4-METHOXYBENZOLIC ACID3-Chloro-4-methoxybenzoic Acid >

XE349DXL4Q3-chloro-4-methoxy benzoic acidBBL002734STK520303AKOS000288890CS-W016880Benzoic acid, 3-?chloro-?4-?methoxy-SY018640

Datenbank-Bezeichner

CAS: 37908-96-6
PubChem CID: 169982
DTXSID: DTXSID20191343
UNII: XE349DXL4Q
EC Number: 253-708-9
Nikkaji: J261.266F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 172

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 216 · 216-218 °C (lit.)
Siedepunkt: 304.8 · 304.8±22.0 °C(Predicted)
Dichte: 1.352 · 1.352
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.1 · 4.10±0.10(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 2087584 · 2087584
InChI: 1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey: IBCQUQXCTOPJOD-UHFFFAOYSA-N
SMILES: COc1ccc(cc1Cl)C(O)=O
CAS Datenbank: 37908 · 37908-96-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (87%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (87%)

Sicherheitsdaten

wgk: 2
ridadr: UN 3077 9/PG 3
hs_code: 29189900
risk_code: 22-50
hazard_code: Xn,N
safety_code: 60-61
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1

Chemie und Industrie

Anwendungen

Verwenden3-Chloro-4-Methoxybenzoic Acid is used in the synthesis of cyclooxygenase-2 (COX-2) inhibitors, NSAIDs used in the treatment of inflammation or pain.