2-Nitrobenzylalkohol

2-Nitrobenzyl alcohol

HCID 11923CAS 612-25-9

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccccc1CO
InChIKey: BWRBVBFLFQKBPT-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259308

Namen und Bezeichner

Bevorzugter Name: 2-Nitrobenzyl alcohol
IUPAC: (2-nitrophenyl)methanol
Lokaler Name: 2-Nitrobenzylalkohol
Englischer Name: 2-Nitrobenzyl alcohol
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

2-Nitrobenzyl alcohol612-25-9O-NITROBENZYL ALCOHOL2-NitrobenzenemethanolBenzyl alcohol, o-nitro-5M66390M78NSC-66512DTXSID40210101RefChem:477197DTXCID00132592210-302-6(2-Nitrophenyl)methanol

Weitere Namen anzeigen

oNBAIcRARECHEM AL BD 01862-Nitrobenzyalcoholo-nitro-benzylalcohoO-NITROPHENYLCARBINOLLABOTEST-BB LT01997457

Benzenemethanol, 2-nitro-Benzenemethanol, nitro-2-nitrobenzylalcoholMFCD00007186CCRIS 7967EINECS 210-302-6NSC 66512o-nitro benzylalcohol

Datenbank-Bezeichner

CAS: 612-25-9
PubChem CID: 11923
DTXSID: DTXSID40210101
ChEMBL: CHEMBL369485
UNII: 5M66390M78
EC Number: 210-302-6
Nikkaji: J28.537D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 66,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 143

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

LogP1.24

Vapor Pressure0.0000858 [mmHg]

Physical DescriptionCream powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-72 °C(lit.)
Siedepunkt: 270 °C · 270 °C(lit.)
Dichte: 1.3386 · 1.3386 (rough estimate)
Brechungsindex: 1.503 · 1.5030 (estimate)
Flammpunkt: 168 °C/20mm · 168°C/20mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 13.77 · 13.77±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Beige to beige-brown
Wasserlöslichkeit: 5000 mg/L · Soluble in water 5000 mg/L 20 deg Celsius.
BRN: 2046649 · 2046649
InChI: 1S/C7H7NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2
InChIKey: BWRBVBFLFQKBPT-UHFFFAOYSA-N
SMILES: OCc1ccccc1[N+]([O-])=O
CAS Datenbank: 612 · 612-25-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzenemethanol, 2-nitro-(612-25-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzenemethanol, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Nitrobenzene. See Benzyl alcohol.

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29062900
RTECS-Nr.: DP0657050
risk_code: 11-34
hazard_code: Xi,C,F
hazard_note: Irritant
safety_code: 22-24/25-45-36/37/39-26-16
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenThe o-nitrobenzyl group (o-NB) is utilized frequently in polymer and materials science. It covers the use of based cross-linkers for photodegradable hydrogels, o-NB side chain functionalization in (block) copolymers, o-NB side chain functionalization for thin film patterning, o-NB for self-assembled monolayers, photo cleavable block copolymers, and photo cleavable bioconjugates.