3-Nitrobenzylalkohol

(3-NITROPHENYL)METHANOL · NOBA · RARECHEM AL BD 0189 · m-nitro-benzylalcoho · 3-Nitrobenzylalkohol · M-NITROBENZYL ALCOHOL · 3-NITROBENZYL ALCOHOL · m-Nitrobenzenemethanol

https://huagongshe.com/de/chemical/69267

Molekülstruktur von 3-Nitrobenzylalkohol

Identifikatoren & physikalische Daten

CAS No.	619-25-0
Summenformel	C7H7NO3
Durchschnittliche Molmasse	153,14 g/mol
Monoisotopische Masse	153,04259309 g/mol
SMILES	O=[N+]([O-])c1cccc(CO)c1
InChIKey	CWNPOQFCIIFQDM-UHFFFAOYSA-N
PubChem CID	69267
ChEBI	CHEBI:191016
EC No.	210-588-2
DTXSID	DTXSID0060698
Lokaler Name	3-Nitrobenzylalkohol

Chemische & physikalische Eigenschaften

XLogP	1,2
Polarare Oberfläche (TPSA)	66,1
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	1
Schwere Atome	11
Formalladung	0
Komplexität	143
Dampfdruck	0.0000858 [mmHg]
Physical Description	Liquidmp = 30-32 deg C[Sigma-Aldrich MSDS]
Kovats Retention Index	1545
Schmelzpunkt	30-32 °C(lit.)
Siedepunkt	175-180 °C3 mm Hg(lit.)
Dichte	1.29 g/mL at 20 °C(lit.)
Brechungsindex	1.5730
Flammpunkt	>230 °F
Lagerbedingungen	Sealed in dry,2-8°C
Aggregatzustand	Solid
pKa (Säurekonstante)	13.82±0.10(Predicted)
Farbe	Yellow
Löslichkeit	It is soluble in water.
BRN	2044769
Dielektrizitätskonstante	22.0
InChI	1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2
InChIKey	CWNPOQFCIIFQDM-UHFFFAOYSA-N
SMILES	OCc1cccc(c1)[N+]([O-])=O
CAS Datenbank	619-25-0(CAS DataBase Reference)
NIST chemische Informationen	Benzenemethanol, 3-nitro-(619-25-0)
EPA chemische Informationen	Benzenemethanol, 3-nitro- (619-25-0)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (28.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory 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 7 reports by companies from 3 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.
Regulatorische Informationen	Benzenemethanol, 3-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Gefahrenübersicht	May cause irritation[Sigma-Aldrich MSDS]
Hazard Classes and Categories	Acute Tox. 4 (28.6%)Acute Tox. 4 (14.3%)Skin Irrit. 2 (85.7%)Eye Irrit. 2A (85.7%)STOT SE 3 (85.7%)
F	10-23
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
Zollcode	29062900
RTECS-Nr.	DP0657000

Anwendungen & Verwendung

Verwenden

3-Nitrobenzyl alcohol is the best substrate for cytosolic alcohol dehydrogenase. 3-Nitrobenzyl alcohol was employed as matrix during fast-atom bombardment mass spectrometry. It was used in isolation of palmitylated peptide fragment from bovine rhodopsin and its characterization by mass spectrometry. It has been used as a liquid matrix for fast atom bombardment[1] and matrix-assisted laser desorption ionization. In electrospray ionization 3-NBA is doped into low surface tension spray solvents to increase analyte charging.