3,5-Bis(trifluoromethyl)aniline - CAS 328-74-5

Catalog:	BB021452
Product Name:	3,5-Bis(trifluoromethyl)aniline
CAS:	328-74-5
Synonyms:	3,5-bis(trifluoromethyl)aniline; 3,5-bis(trifluoromethyl)aniline

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Computed Properties

IUPAC Name:	3,5-bis(trifluoromethyl)aniline
Description:	3,5-Bis(trifluoromethyl)aniline (CAS# 328-74-5) is a reagent in catalytic direct amidations as well as in the synthesis of hyper-cross-linked polymers.
Molecular Weight:	229.12
Molecular Formula:	C8H5F6N
Canonical SMILES:	C1=C(C=C(C=C1C(F)(F)F)N)C(F)(F)F
InChI:	InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
InChI Key:	CDIDGWDGQGVCIB-UHFFFAOYSA-N
Boiling Point:	85 °C (15 mmHg)
Density:	1.467 g/cm³
MDL:	MFCD00000394
LogP:	3.88760

Publication Number	Title	Priority Date
CN-113264900-A	Preparation method and medical application of benzisothiazole and benzothiophene	20210607
CN-113200938-A	Benzisothiazole hypoxia inducible factor 2 agonist compound or pharmaceutically acceptable salt thereof, preparation method and application	20210520
CN-113200954-A	Preparation method of cyclic carbonate	20210430
CN-112827368-A	Anti-pollution reverse osmosis membrane and preparation method thereof	20210107
CN-112812739-A	Silicone rubber self-adhesive tape and preparation method thereof	20201231

PMID	Publication Date	Title	Journal
22546673	20120601	Utilization of [11C]phosgene for radiosynthesis of N-(2-{3-[3,5-bis(trifluoromethyl)]phenyl[11C]ureido}ethyl)glycyrrhetinamide, an inhibitory agent for proteasome and kinase in tumors	Bioorganic & medicinal chemistry letters
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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GHS Hazard Statement:	H302 (12.24%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (12.24%): 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 (12.24%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H373 (14.29%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement:	P260, 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

Complexity:	198
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	229.03261814
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	229.03261814
Rotatable Bond Count:	0
Topological Polar Surface Area:	26
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6