1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione - CAS 18931-60-7

Name: 1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB014614
Product Name:	1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione
CAS:	18931-60-7
Synonyms:	1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione

Technical Data

IUPAC Name:	1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione
Description:	1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione (CAS# 18931-60-7) is used in the synthesis of anti-inflammatory agents and cyclooxygenase inhibitors as apoptosis-inducing agents.
Molecular Weight:	250.60
Molecular Formula:	C10H6ClF3O2
Canonical SMILES:	C1=CC(=CC=C1C(=O)CC(=O)C(F)(F)F)Cl
InChI:	InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChI Key:	LJHFYVKVIIMXQM-UHFFFAOYSA-N
Boiling Point:	292.4 °C at 760 mmHg
Density:	1.396 g/cm³
MDL:	MFCD00511276
LogP:	3.04420

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	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
Signal Word:	Warning

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Complexity:	280
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	250.0008416
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	250.0008416
Rotatable Bond Count:	3
Topological Polar Surface Area:	34.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2