3-Chlorocrotonic acid(CAS No. 55831-56-6)

Details:

【Name】
3-Chlorocrotonic acid
【CAS Registry number】
55831-56-6
【Synonyms】
2-Butenoic acid, 3-chloro-
3-Chlorocrotonic acid
Crotonic acid, (Z)-
3-Chloro-cis-crotonic acid
cis-.beta.-Chlorocrotonic acid
6213-90-7
AC1LD6KH
3-Chloro-2-butenoic acid
(Z)-3-chlorobut-2-enoic acid
InChI=1/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2
(2Z)-3-chlorobut-2-enoic acid
NSC26132
NSC89559
NSC-26132
NSC-89559
NSC244775
AKOS006380125
NSC-244775
2-butenoic acid, 3-chloro-, (2Z)-
【Molecular Formula】
C4H5ClO2 (Products with the same molecular formula)
【Molecular Weight】
120.5343
【Inchi】
InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-
【InChIKey】
XBOTUWGQYMHUFO-IHWYPQMZSA-N
【Canonical SMILES】
CC(=CC(=O)O)Cl
【Isomers smiles】
C/C(=C/C(=O)O)/Cl
Chemical and Physical Properties
【Density】
1.282g/cm3
【Boiling Point】
194.8°Cat760mmHg
【Refractive Index】
1.484
【Flash Point】
76.4°C
【Computed Properties】
Molecular Weight:120.5343 [g/mol]
Molecular Formula:C4H5ClO2
XLogP3-AA:1
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:119.997807
MonoIsotopic Mass:119.997807
Topological Polar Surface Area:37.3
Heavy Atom Count:7
Formal Charge:0
Complexity:106
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2