3-Formylbenzoesure

3-Carboxybenzaldehyde

HCID 12077CAS 619-21-6

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Grundinformationen

Standard-SMILES: O=Cc1cccc(C(=O)O)c1
InChIKey: UHDNUPHSDMOGCR-UHFFFAOYSA-N
Summenformel: C8H6O3
Durchschnittliche Molmasse: 150,13 g/mol
Monoisotopische Masse: 150,03169405

Überblick

3-Formylbenzoic acid is a member of benzoic acids.

Namen und Bezeichner

Bevorzugter Name: 3-Carboxybenzaldehyde
IUPAC: 3-formylbenzoic acid
Lokaler Name: 3-Formylbenzoesure
Englischer Name: 3-Carboxybenzaldehyde
Summenformel: C8H6O3
Molmasse: 150.13

Namen und Synonyme

3-FORMYLBENZOIC ACID3-Carboxybenzaldehyde619-21-6Benzoic acid, 3-formyl-m-Formyl benzoic acidHB95GRM95DEINECS 210-585-6DTXSID0060696FORMYL BENZOIC ACID, M-UHDNUPHSDMOGCR-UHFFFAOYSA-RefChem:499577DTXCID7043168

Weitere Namen anzeigen

3-Carboxybenzaldehyde ,97%3-formylbenzoateCHEMPACIFIC 41257RARECHEM AL BO 0010TIMTEC-BB SBB0084383-formyl-benzoicaciM-FORMYLBENZOIC ACID

210-585-6InChI=1/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)Isophthalaldehydic acid3-formyl benzoic acid3-Formyl-benzoic acidMFCD000395753-FormylbenzoicAcidm-CARBOXYBENZALDEHYDE

Datenbank-Bezeichner

CAS: 619-21-6
PubChem CID: 12077
DTXSID: DTXSID0060696
ChEMBL: CHEMBL583576
ChEBI: CHEBI:183859
UNII: HB95GRM95D
EC Number: 210-585-6
Nikkaji: J95.029G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 165

Experimentelle und physikochemische Eigenschaften

Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)

Physikochemische Eigenschaften

Schmelzpunkt: 173 · 173-175 °C(lit.)
Siedepunkt: 231.65 °C · 231.65°C (rough estimate)
Dichte: 1.2645 · 1.2645 (rough estimate)
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in methanol (100 mg/mL) gives a clear to slightly hazy, colorless to very faintly brown.
Aggregatzustand: Powder
pka: 3.84 · 3.84(at 25℃)
Farbe: White to light yellow
BRN: 2206413 · 2206413
InChI: InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)
InChIKey: UHDNUPHSDMOGCR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C=O)=C1
CAS Datenbank: 619 · 619-21-6(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzoic acid, 3-formyl- (619-21-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P260, P261, P264, P264+P265, P270, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3-formyl-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden3-Formylbenzoic acid is used in the synthesis of bicyclic cis-2-azetidinone derivatives via Ugi 4-centre 3-component reaction, porphyrin capped with a steroidal superstructure bearing convergent hydroxy groups and 3-[(4-amino-1,2-dihydro-1-oxo-2-phenyl-1,2,4-triazolo[4,3-a]quinoxalin-6-yl)amino]methyl benzoic acid.