2-Acetonaphthone - CAS 93-08-3

Technical Data

IUPAC Name:	1-naphthalen-2-ylethanone
Description:	2-Acetonaphthone (CAS# 93-08-3) is an intermediate used to prepare piperidinyl pyrazoles as potent DNA gyrase inhibitors It is also used in the synthesis of aromatic enone and dienone analogues of curcumin as angiogenesis inhibitors.
Molecular Weight:	170.21
Molecular Formula:	C12H10O
Canonical SMILES:	CC(=O)C1=CC2=CC=CC=C2C=C1
InChI:	InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
InChI Key:	XSAYZAUNJMRRIR-UHFFFAOYSA-N
Boiling Point:	300-301 °C
Melting Point:	53-56 °C
Flash Point:	168°C
Purity:	95 %
Density:	1.12 g/mL at 25°C(lit.)
Solubility:	water, 226.1 mg/L @ 25 °C (est)
Appearance:	White to light yellow powder
Storage:	Keep containers tightly closed. Store in a cool, dry area away from incompatible substances.
MDL:	MFCD00004108
LogP:	3.04240
Refractive Index:	n20/D 1.628(lit.)
Stability:	Stable under normal temperatures and pressures.

GHS Hazard Statement:	H302 (42.83%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (23.64%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (14.53%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (16.09%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H411 (78.68%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	197
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.073164938
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	170.073164938
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2