3-[ (1S) -1-Hydroxyethyl]benzonitrile

CAT: 0926-IKA52551-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-IKA52551-01Size:50 mg

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CAS Number

258525-51-8

MDL Number

MFCD18339562

Smiles

CC (C1=CC=CC (=C1) C#N) O

Molecular Formula

C9H9NO

Molecular Weight

147.17 g/mol

Controlled

Chemical Information

3-((1S)-1-hydroxyethyl)benzonitrile

CAS Number	258525-51-8
PubChem CID	51886733
IUPAC Name	3-[(1S)-1-hydroxyethyl]benzonitrile
Molecular Formula	C9H9NO
Molecular Weight	147.17
XLogP	1.2
Topological Polar Surface Area	44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	170

SMILES

C[C@@H](C1=CC=CC(=C1)C#N)O

InChI

InChI=1S/C9H9NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5,7,11H,1H3/t7-/m0/s1

InChIKey

ZGFGALOARUPOBS-ZETCQYMHSA-N

Chemical Structure

2D Structure

CAS: 258525-51-8

CID: 51886733

Formula: C9H9NO

MW: 147.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	147.17
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	147.068413911
Monoisotopic Mass	147.068413911
Topological Polar Surface Area	44 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	170
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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
QEA09869-01	3- (1-Hydroxyethyl) benzonitrile
SMA82969-01	3-[ (1R) -1-Hydroxyethyl]benzonitrile
UHA54544-01	3-[ (1S) -1-Hydroxyethyl]phenol
CCA06735-01	4- (1-Hydroxyethyl) -benzonitrile
XEC45260-01	3-[ (1S) -1-Hydroxyethyl]benzene-1-sulfonamide
ACA91654-01	3- (2-Amino-1-hydroxyethyl) benzonitrile hydrochloride
RFC37698	3- (1-Amino-2-hydroxyethyl) benzonitrile hydrochloride
SMC88073-01	3-[ (1R) -2-Amino-1-hydroxyethyl]benzonitrile
BEA21969	(R) -4- (1-Hydroxyethyl) benzonitrile
TDA78159-01	4-[ (1S) -1-Hydroxyethyl]phenol

Catalog	Name
OR1039034-01	2-[ (1S) -1-Aminoethyl]benzonitrile hydrochloride
OR79797-01	Methyl 4-[ (1s) -1-hydroxyethyl]benzoate
429805-01	4-[ (2R) -2-[ (1S) -2,2,2-Trifluoro-1-hydroxyethyl]-1-pyrrolidinyl]-2- (trifluoromethyl) -benzonitrile
TRC-L397625-25MG	4-[(2R)-2-[(1S)-2,2,2-Trifluoro-1-hydroxyethyl]-1-pyrrolidinyl]-2-(trifluoromethyl)-benzonitrile
sc-355538A	N-benzyl-4-[ (1S) -1-hydroxyethyl]benzenesulfonamide
sc-348488	4-[ (1S) -1-hydroxyethyl]-N, N-dimethylbenzenesulfonamide
sc-354330A	N- (2-furylmethyl) -4-[ (1S) -1-hydroxyethyl]benzenesulfonamide
AP KR 0039-01	1-hydroxy-2-[ (1S) -1-hydroxyethyl]anthracene-9,10-dione
TRC-B225935-50MG	(1S,2R)-2-(2-Benzylamino-1-hydroxyethyl)-6-fluorochromane
JH917444	TERT-BUTYL N-[ (1S) -1-CYCLOPROPYL-2-HYDROXYETHYL]CARBAMATE