CAS 6051-43-0 4-Carbamoylbenzoic acid (HCID 506057)

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Grundinformationen

CAS: 6051-43-0
Standard-SMILES: NC(=O)c1ccc(C(=O)O)cc1
InChIKey: JMHSCWJIDIKGNZ-UHFFFAOYSA-N
Summenformel: C8H7NO3
Durchschnittliche Molmasse: 165,15 g/mol
Monoisotopische Masse: 165,04259309

Namen und Bezeichner

Bevorzugter Name: 4-Carbamoylbenzoic acid
IUPAC: 4-carbamoylbenzoic acid
Englischer Name: Terephthalic acid monoamide
Summenformel: C8H7NO3
Molmasse: 165.15

Namen und Synonyme

4-Carbamoylbenzoic acid6051-43-04-(Aminocarbonyl)benzoic acidCHEBI:50738DTXSID00333441RefChem:520663DTXCID10284531674-304-2Terephthalic acid monoamideTerephthalamic AcidMFCD02258929Benzoic acid, 4-(aminocarbonyl)-

Weitere Namen anzeigen

RARECHEM AL BO 02904-CARBOXYLIC ACID BENZAMIDE4-Carbamoylbenzoic acid 95+%parabenzenedimacetic acidamide

4-aminocarbonylbenzoic acidp-carboxylic acid benzamideterephthalic acid amideTerephthalicacidmonoamide4-carboxamidobenzoic acidSCHEMBL227899CHEMBL335258SCHEMBL1498129

Datenbank-Bezeichner

CAS: 6051-43-0
PubChem CID: 506057
DTXSID: DTXSID00333441
ChEMBL: CHEMBL335258
ChEBI: CHEBI:50738
EC Number: 674-304-2
Nikkaji: J912.137D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 80,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 194

Physikochemische Eigenschaften

Schmelzpunkt: 248 °C · 248 °C
Siedepunkt: 292.97 °C · 292.97°C (rough estimate)
Dichte: 1.345 · 1.3450 (rough estimate)
Brechungsindex: 1.5468 · 1.5468 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.84 · 3.84±0.10(Predicted)
Farbe: White to Almost white
InChI: 1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
InChIKey: JMHSCWJIDIKGNZ-UHFFFAOYSA-N
SMILES: NC(=O)c1ccc(cc1)C(O)=O
CAS Datenbank: 6051 · 6051-43-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.