trans-3,5-Difluorocinnamic acid - CAS 147700-58-1

Name: trans-3,5-Difluorocinnamic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB010226
Product Name:	trans-3,5-Difluorocinnamic acid
CAS:	147700-58-1
Synonyms:	2-Propenoic acid, 3-(3,5-difluorophenyl)-, (2E)-; (2E)-3-(3,5-Difluorophenyl)-2-propenoic acid; 2-Propenoic acid, 3-(3,5-difluorophenyl)-, (E)-; (E)-3,5-Difluorocinnamic acid; (E)-3-(3,5-Difluorophenyl)-2-propenoic acid; (E)-3-(3,5-Difluorophenyl)acrylic acid; trans-3-(3,5-Difluorophenyl)-2-propenoic acid; trans-3-(3,5-Difluorophenyl)acrylic acid

Technical Data

Related CAS:	84315-23-1 (rac-isomer) 2295698-31-4 (Z-isomer)
IUPAC Name:	(E)-3-(3,5-difluorophenyl)prop-2-enoic acid
Molecular Weight:	184.14
Molecular Formula:	C9H6F2O2
Canonical SMILES:	C1=C(C=C(C=C1F)F)C=CC(=O)O
InChI:	InChI=1S/C9H6F2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)/b2-1+
InChI Key:	MBAWRXICVNIUGY-OWOJBTEDSA-N
Boiling Point:	272.0±25.0°C at 760 mmHg
Melting Point:	65.3-67.0°C
Purity:	95%
Density:	1.379±0.06 g/cm3
Appearance:	White to off-white needles
MDL:	MFCD00010321
LogP:	2.06260

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

Publication Number	Title	Priority Date
WO-2020252075-A1	Ligand-exchangeable janus nanoparticles and methods of making the same	20190614
WO-2020123674-A1	Substituted arylmethylureas and heteroarylmethylureas, analogues thereof, and methods using same	20181212
TW-202035359-A	Substituted arylmethylureas and heteroarylmethylureas, analogues thereof, and methods using same	20181212
EP-3893645-A1	Substituted arylmethylureas and heteroarylmethylureas, analogues thereof, and methods using same	20181212
KR-20210102942-A	Substituted arylmethylureas and heteroarylmethylureas, analogs thereof, and methods of use thereof	20181212

Complexity:	206
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	184.03358575
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	184.03358575
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1