Butyl (2,4,5-trichlorophenoxy) acetate

CAT: 0926-AAA09379-01Size: 1000 mgDry Ice: NoHazardous: No

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CAT#:0926-AAA09379-01Size:1000 mg

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CAS Number

93-79-8

MDL Number

MFCD00128016

Smiles

CCCCOC (=O) COC1=CC (=C (C=C1Cl) Cl) Cl

Molecular Formula

C12H13Cl3O3

Molecular Weight

311.59 g/mol

Controlled

Yes

Chemical Information

2,4,5-Trichlorophenoxyacetic acid butyl ester

2,4,5-t, n-butyl ester appears as clear colorless liquid or white solid. (NTP, 1992)

CAS Number	93-79-8
PubChem CID	7161
IUPAC Name	butyl 2-(2,4,5-trichlorophenoxy)acetate
Molecular Formula	C12H13Cl3O3
Molecular Weight	311.6
XLogP	4.9
Topological Polar Surface Area	35.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	18
Formal Charge	0
Complexity	263

SMILES

CCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C12H13Cl3O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3

InChIKey

FNEXNZUHBCBQTI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 93-79-8

CID: 7161

Formula: C12H13Cl3O3

MW: 311.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	311.6
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	309.993027
Monoisotopic Mass	309.993027
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	263
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
ABA16815	6-Methylheptyl 2- (2,4,5-trichlorophenoxy) acetate
HIB73971-01	4-Methoxy-3-[ (2,4,5-trichlorophenoxy) methyl]benzaldehyde
GAA16187	2- (2,4,6-Trichlorophenoxy) ethanol
JNC13936-01	Tert-Butyl 2- (4,4-difluorocyclohexyl) acetate
XFA84005-01	Tert-Butyl 2- (4-cyanophenoxy) acetate
IBA15558	Tert-Butyl 2- (4-bromophenyl) acetate
RAA01088-01	Tert-Butyl 2- (4-hydroxyphenyl) acetate
BLA88477	Tert-Butyl 2- (4-formylphenoxy) acetate
JCA19061-01	3,4,5-Trichlorophenol acetate
FLC96087-01	Ethyl 2- (3-butyl-1,2,4-oxadiazol-5-yl) acetate

Catalog	Name
B31030	Butyl (2 4 5-Trichlorophenoxy) acetate
B702613	2-Bromo-4-(tert-butyl)-5-nitrophenyl Acetate
OR1078137	Butyl 2- (2,4-Dichlorophenoxy) acetate
AR-F01485-01	2-acetamido-4- (4-octylphenyl) butyl acetate
OR1006936-01	Tert-Butyl 2- (4-formylphenoxy) acetate
OR92974-01	Tert-Butyl 2- (4-nitrophenyl) acetate
HY-W050294	Tert-Butyl 2- (4-aminophenyl) acetate
sc-301870A	Tert-Butyl 2- (4-hydroxyphenoxy) acetate
OR1052609-01	Tert-Butyl 2- (4-hydroxyphenyl) acetate
OR1049349-01	Tert-Butyl 2- (4-aminophenoxy) acetate