3-Chloro-4-nitrobenzoic acid

HCID 520953

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Grundinformationen

CAS: 39608-47-4
Standard-SMILES: O=C(O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: TZPGGFYKIOBMCN-UHFFFAOYSA-N
Summenformel: C7H4ClNO4
Durchschnittliche Molmasse: 201,56 g/mol
Monoisotopische Masse: 200,9828853

Namen und Bezeichner

Bevorzugter Name: 3-Chloro-4-nitrobenzoic acid
IUPAC: 3-chloro-4-nitrobenzoic acid
Englischer Name: 3-Chloro-4-nitrobenzoic acid
Summenformel: C7H4ClNO4
Molmasse: 201.56

Namen und Synonyme

3-Chloro-4-nitrobenzoic acid39608-47-4Benzoic acid, 3-chloro-4-nitro-DTXSID30334502RefChem:93449DTXCID00285592630-043-6TZPGGFYKIOBMCN-UHFFFAOYSA-NMFCD016321723-Chloro-4-nitro-benzoic acid3-Chloro-4-nitrobenzoicacidSCHEMBL360051

Weitere Namen anzeigen

3-Chloro-4-NitrobenzoicAci

SBB064199AKOS015848985AC-8876CS-W021900FC71155GS-3090AC-20372SY030953

Datenbank-Bezeichner

CAS: 39608-47-4
PubChem CID: 520953
DTXSID: DTXSID30334502
EC Number: 630-043-6
Nikkaji: J169.154F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 227

Physikochemische Eigenschaften

Schmelzpunkt: 178 · 178-180°C
Siedepunkt: 382.7 · 382.7±27.0 °C(Predicted)
Dichte: 1.602 · 1.602±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 3.05 · 3.05±0.10(Predicted)
Farbe: Pale yellow
CAS Datenbank: 39608 · 39608-47-4(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzoic acid, 3-chloro-4-nitro-(39608-47-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (25%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 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.