AG00IE3V

865233-35-8 | Benzenepropanoic acid, 4-hydroxy-b-1-propynyl-, (bS)-

AG00IE3V

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CAS Number	865233-35-8
Catalog Number	AG00IE3V(AGN-PC-0V694M)
Chemical Name	Benzenepropanoic acid, 4-hydroxy-b-1-propynyl-, (bS)-
IUPAC Name	(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
InChI	InChI=1S/C12H12O3/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10,13H,8H2,1H3,(H,14,15)/t10-/m0/s1
InChI Key	QFYGPUAIMQUIOO-JTQLQIEISA-N
MDL Number	MFCD23106483
Molecular Formula	C12H12O3
Molecular Weight	204.2219
SMILES	CC#C[C@H](C1=CC=C(O)C=C1)CC(O)=O
Synonyms	865233-35-8, (S)-3-(4-hydroxyphenyl)hex-4-ynoic acid, (3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid, (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid, SCHEMBL1587010, QFYGPUAIMQUIOO-JTQLQIEISA-N, MFCD23106483, ZINC95630745, AKOS025290713, PB37205, SB10928, KS-0000046V, AK170366, AS-33885, (S)-3-(4-hydroxyphenyl)-hex-4-inoic acid, CS-0053274, (3S)-3-(4-Hydroxy-phenyl)-hex-4-ynoic acid, F10228, Benzenepropanoic acid, 4-hydroxy-b-1-propynyl-, (bS)-, (3S)-3-(4-Hydroxyphenyl)hex-4-ynoic acid, 97% - 1G 1g,

Complexity	276
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	204.079g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	204.225g/mol
Monoisotopic Mass	204.079g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	57.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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