3,4-Dihydroxy-5-nitrobenzaldehyde

HCID 5748957

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Grundinformationen

CAS: 116313-85-0
Standard-SMILES: O=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N
Summenformel: C7H5NO5
Durchschnittliche Molmasse: 183,12 g/mol
Monoisotopische Masse: 183,01677226

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 3,4-Dihydroxy-5-nitrobenzaldehyde
IUPAC: 3,4-dihydroxy-5-nitrobenzaldehyde
Englischer Name: 3-Nitro-4,5-dihydroxybenzaldehyde
Summenformel: C7H5NO5
Molmasse: 183.12

Namen und Synonyme

3,4-Dihydroxy-5-nitrobenzaldehyde116313-85-0Benzaldehyde, 3,4-dihydroxy-5-nitro-34J6743XV2DTXSID60151345DHNB compoundRefChem:486225DTXCID9073836441-810-8601-421-83,4-Dihydroxy-5-nitrobenzaldehdyeEntacapone EP Impurity C

Weitere Namen anzeigen

3,4-Dihydroxy-5-Nitro Benzyaldehyde3,4-Dihydroxy-5-Nitrobenzaldeh4-Dihydroxy-5-nitrobenzaldehyde3,4-Dihydro-5-nitrobenzaldehyde3,4-dihydroxy-5-nitro-benzaldehyd5-NITRO-3,4-DIHYDROXYBENZALDEHYDE

3-NITRO-4,5-DIHYDROXYBENZALDEHYDE3,4-Dihydroxy-5-nitro-benzaldehydeMFCD00871897CHEMBL12443,4-dihydroxy5-nitrobenzaldehyde3,4-DIHYDROXY-5-NITROBENZALDEHYDE (RAT)3,4-dihydroxy-5-nitrobenz-aldehyde3,4-dihydroxy-5-nitro benzaldehyde

Datenbank-Bezeichner

CAS: 116313-85-0
PubChem CID: 5748957
DTXSID: DTXSID60151345
ChEMBL: CHEMBL1244
UNII: 34J6743XV2
EC Number: 441-810-8、601-421-8
Nikkaji: J472.275B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 103 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 213

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 147 °C · 147 °C
Siedepunkt: 310.9 · 310.9±42.0 °C(Predicted)
Dichte: 1.667 · 1.667±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO
Aggregatzustand: Solid
pka: 4.78 · 4.78±0.38(Predicted)
Farbe: Dark Yellow
InChI: InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N
SMILES: C(=O)C1=CC([N+]([O-])=O)=C(O)C(O)=C1
CAS Datenbank: 116313 · 116313-85-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 09-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20520

Hazard Classes and Categories · 4 Einträge

Acute Tox. 4 (100%)

Acute Tox. 4 (71.4%)

Acute toxicity - category 4

Acute Tox. 4 *

Sicherheitsdaten

hs_code: 2912.49.2600
RTECS-Nr.: CU5665000
risk_code: 25-36-43
Toxizität: mouse,LDLo,oral,312mg/kg (312mg/kg),Helvetica Chimica Acta. Vol. 72, Pg. 952, 1989.
hazard_code: T
safety_code: 26-36/37-45