4-Nitrocinnamyl alcohol - CAS 1504-63-8

Catalog:	BB010544
Product Name:	4-Nitrocinnamyl alcohol
CAS:	1504-63-8
Synonyms:	(E)-3-(4-nitrophenyl)prop-2-en-1-ol

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Computed Properties

IUPAC Name:	(E)-3-(4-nitrophenyl)prop-2-en-1-ol
Description:	4-Nitrocinnamyl alcohol (CAS# 1504-63-8) is a compound useful in organic synthesis.
Molecular Weight:	179.17
Molecular Formula:	C9H9NO3
Canonical SMILES:	C1=CC(=CC=C1C=CCO)[N+](=O)[O-]
InChI:	InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6,11H,7H2/b2-1+
InChI Key:	LGXXEDSIJZHDBN-OWOJBTEDSA-N
Boiling Point:	325.3 °C at 760 mmHg
Density:	1.282 g/cm³
MDL:	MFCD00017045
LogP:	2.12350

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	179.058243149
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	179.058243149
Rotatable Bond Count:	2
Topological Polar Surface Area:	66 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8