AG00C0X1

40180-04-9 | 2-{2,3-dichloro-4-[(thiophen-2-yl)carbonyl]phenoxy}acetic acid

AG00C0X1

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CAS Number	40180-04-9
Catalog Number	AG00C0X1(AGN-PC-0JKQ91)
Chemical Name	2-{2,3-dichloro-4-[(thiophen-2-yl)carbonyl]phenoxy}acetic acid
EC Number	254-826-3
IUPAC Name	2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid
InChI	InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
InChI Key	AGHANLSBXUWXTB-UHFFFAOYSA-N
MDL Number	MFCD00867339
Molecular Formula	C13H8Cl2O4S
Molecular Weight	331.1712
SMILES	O=C(O)COC1=CC=C(C(C2=CC=CS2)=O)C(Cl)=C1Cl
UNII	HC95205SY4
Synonyms	Acid, Thienylic, Acid, Tienilic, ANP 3624, ANP-3624, ANP3624, Selacryn, SKF 62698, SKF-62698, SKF62698, Thienylic Acid, Ticrynafen, Tienilic Acid, Ticrynafen, Tienilic acid, 40180-04-9, Thienylic acid, Selacryn, Diflurex, Ticrex, Acido tienilico, Acide tienilique, Acidum tienilicum, Tienilico acido, Tienilico acido [Spanish], Ticrynafen [USAN], Acide tienilique [INN-French], Acido tienilico [INN-Spanish], Acidum tienilicum [INN-Latin], ANP 3624, C13H8Cl2O4S, SKF 62698, UNII-HC95205SY4, (2,3-Dichloro-4-(2-thenoyl)phenoxy)acetic acid, 2-(2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, CCRIS 5489, 4-(2-Thienylketo)-2,3-dichlorophenoxyacetic acid, [2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]acetic acid, (2,3-Dichloro-4-(2-thiophenecarbonyl)phenoxy)acetic acid, 4-(2-Theonyl)-2,3-dichlorphenoxyessigsaeure, EINECS 254-826-3, CE 3624, FR 3068, BRN 1260086, 4-(2-Theonyl)-2,3-dichlorphenoxyessigsaeure [German], (2,3-Dichloro-4-(2-thienylcarbonyl)phenoxy)acetic acid, CHEBI:9590, CHEMBL267744, 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid, ACETIC ACID, (2,3-DICHLORO-4-(2-THIENYLCARBONYL)PHENOXY)-, HC95205SY4, Ticrynafen (USAN), Tienilic acid (INN), Tienilic acid [INN], NCGC00159454-02, NCGC00159454-03, DSSTox_CID_3670, DSSTox_RID_77137, DSSTox_GSID_23670, Acetic acid, [2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]-, CAS-40180-04-9, Ticrynafan, {[2,3-dichloro-4-(2-thienylcarbonyl)phenyl]oxy}acetic acid, Selacryn (TN), ANP-3624, SKF-62698, AC1L1ZPQ, Ticrynafen, Tienilic acid, 5-18-02-00008 (Beilstein Handbook Reference), SCHEMBL123608, AC1Q5D23, ZINC2166, DTXSID4023670, CTK8G3475, 2-[2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]Acetic acid, AGHANLSBXUWXTB-UHFFFAOYSA-N, HMS3650C20, Tienilic Acid, >=98% (HPLC), Tox21_111681, Tox21_111682, 2075AH, BDBM50090674, MFCD00867339, AKOS000280732, API0000862, DB04831, SK&F 62698, SK&F-62698, NCGC00159454-04, LS-11670, FT-0675229, C11702, D02386, 7Z-0042, SR-00000000556, SR-00000000556-2, BRD-K34098590-001-01-3, 2,3-Dichloro-4-(2-thienylcarbonyl)-phenoxyacetic acid, 2,3-dichloro-4-(thiophene-2-carbonyl)phenoxyacetic acid, [2,3-Dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic acid, [2,3-Dichloro-4-(thiophene-2-carbonyl)-phenoxyl]-acetic acid, [2,3-Dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic acid(ticrynafen), [2,3-Dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic acid(Tienilic acid), 2-[2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]-acetic acid;Tienilic acid, [2,3-Dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic acid (tienilic acid), tienylic acid, Acid, Thienylic, Acid, Tienilic, D0T0TZ, C13-H8-Cl2-O4-S, ANP3624, CID38409, SKF62698, [2,3-dichloro-4-(2-thenoyl)phenoxy]acetic acid, D013989, TA,

Complexity	379
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	329.952g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	331.163g/mol
Monoisotopic Mass	329.952g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	91.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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