5-Nitrosalicylaldehyd

5-Nitrosalicylaldehyde

HCID 66808CAS 76700-97-5

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Grundinformationen

Standard-SMILES: O=Cc1cc([N+](=O)[O-])ccc1O
InChIKey: IHFRMUGEILMHNU-UHFFFAOYSA-N
Summenformel: C7H5NO4
Durchschnittliche Molmasse: 167,12 g/mol
Monoisotopische Masse: 167,02185764

Namen und Bezeichner

Bevorzugter Name: 5-Nitrosalicylaldehyde
IUPAC: 2-hydroxy-5-nitrobenzaldehyde
Lokaler Name: 5-Nitrosalicylaldehyd
Englischer Name: 5-Nitrosalicylaldehyde
Summenformel: C7H5NO4
Molmasse: 167.12

Namen und Synonyme

2-Hydroxy-5-nitrobenzaldehyde5-Nitrosalicylaldehyde97-51-8Benzaldehyde, 2-hydroxy-5-nitro-ZJ6GGT3K66NSC-881DTXSID6059154NSC-97387RefChem:103278DTXCID0049024202-587-0885-772-4

Weitere Namen anzeigen

2-Hydroxy5-Nitrobenzaldehyae(5-nitrosalicylaldehyde)5NSA5-Nitrosalicyladehyde2-hydroxy-5-nitro-benzaldehyd997-51-8AKOS 90780TIMTEC-BB SBB0038855-NITROSALICALDEHYDE

Salicylaldehyde, 5-nitro-MFCD000073375-Nitrososalicylaldehyde2-Hydroxy-5-nitro-benzaldehyde5-nitro salicylaldehydeSCHEMBL792985-nitro-2-hydroxybenzaldehydeBDBM111008

Datenbank-Bezeichner

CAS: 76700-97-5、97-51-8
PubChem CID: 66808
DTXSID: DTXSID6059154
ChEMBL: CHEMBL3660344
UNII: ZJ6GGT3K66
EC Number: 202-587-0、885-772-4
Nikkaji: J60.297C

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: 12
Formalladung: 0
Komplexität: 188

Physikochemische Eigenschaften

Schmelzpunkt: 125 · 125-128 °C(lit.)
Siedepunkt: 295.67 °C · 295.67°C (rough estimate)
Dichte: 1.5216 · 1.5216 (rough estimate)
Brechungsindex: 1.628 · 1.6280 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Water (Slightly)
pka: 5.08 · 5.08±0.22(Predicted)
Aggregatzustand: Powder or Crystals
Farbe: Yellow to orange to brown
Wasserlöslichkeit: Soluble in water (partly).
BRN: 512565 · 512565
InChI: 1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H
InChIKey: IHFRMUGEILMHNU-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cc(ccc1O)[N+]([O-])=O
CAS Datenbank: 97 · 97-51-8(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Nitrosalicylaldehyde(97-51-8)
EPA chemische Informationen: 2 · Benzaldehyde, 2-hydroxy-5-nitro- (97-51-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (32.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 155 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzaldehyde, 2-hydroxy-5-nitro-

Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24705

2-Hydroxy-5-nitrobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (32.9%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29130000
RTECS-Nr.: CU6675000
risk_code: 36/38-36/37/38-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 2-hydroxy-5-nitro-: ACTIVE

Anwendungen

Verwenden5-Nitrosalicylaldehyde is used in the synthetic preparation of coumarin (C755380), an pharmaceutic aid that is found in tonka beans, lavender oil, woodruff, sweet clover.