AG0003ZR

101219-71-0 | Benzonitrile, 4-[(1S)-1-hydroxyethyl]-

AG0003ZR

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CAS Number	101219-71-0
Catalog Number	AG0003ZR(AGN-PC-0NV5VF)
Chemical Name	Benzonitrile, 4-[(1S)-1-hydroxyethyl]-
IUPAC Name	4-[(1S)-1-hydroxyethyl]benzonitrile
InChI	InChI=1S/C9H9NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,1H3/t7-/m0/s1
InChI Key	XGAVOODMMBMCKV-ZETCQYMHSA-N
MDL Number	MFCD08702986
Molecular Formula	C9H9NO
Molecular Weight	147.1739
SMILES	C[C@H](O)C1=CC=C(C=C1)C#N
Synonyms	101219-71-0, (S)-1-(4-Cyanophenyl)ethanol, (S)-4-(1-hydroxyethyl)benzonitrile, 4-[(1S)-1-Hydroxyethyl]benzonitrile, 219C710, PubChem14243, SCHEMBL4728041, 4-(1S)-hydroxyethylbenzonitrile, CTK8B8011, DTXSID20472048, 0356AA, ANW-59135, CI-240, ZINC20030825, AKOS015840153, (S)-alpha-Methyl-4-cyanobenzyl alcohol, (S)-(-)-1-(4-Isocyanophenyl)ethanol, AJ-75915, AN-34202, Benzonitrile, 4-[(1S)-1-hydroxyethyl]-, AB1006356, DB-031194, TC-063508, FT-0655734, Benzonitrile, 4-[(1S)-1-hydroxyethyl]-(9CI); 4-(1S)-Hydroxyethylbenzonitrile; 4-[1S]-Hydroxy ethyl benzoate; 4-[(1S)-1-Hydroxyethyl]benzonitrile, C9H9NO, (S)-1-(4-Isocyanophenyl)ethanol, 4-(1-Hydroxyethyl)benzonitrile, 4-((1s)-1-hydroxyethyl)benzonitrile, CID11768717, A16261, Benzonitrile, 4-[(1S)-1-hydroxyethyl]- (9CI),

Complexity	162
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	147.068g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	147.177g/mol
Monoisotopic Mass	147.068g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	44A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

GHS Hazard and Precautionary Statements

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

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