1-Phenylpropane-1,3-Diol

CAT: 0127-OR1027684-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1027684-01Size:100 mg

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CAS Number

4850-49-1

Synonyms

1-phenylpropane-1,3-diol

Purity

97%

Smiles

C1=CC=C(C=C1)C(CCO)O

Chemical Information

1-Phenyl-1,3-propanediol

CAS Number	4850-49-1
PubChem CID	572059
IUPAC Name	1-phenylpropane-1,3-diol
Molecular Formula	C9H12O2
Molecular Weight	152.19
XLogP	0.7
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	11
Formal Charge	0
Complexity	97

SMILES

C1=CC=C(C=C1)C(CCO)O

InChI

InChI=1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2

InChIKey

RRVFYOSEKOTFOG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4850-49-1

CID: 572059

Formula: C9H12O2

MW: 152.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	152.19
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	152.083729621
Monoisotopic Mass	152.083729621
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	97.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR52224-01	2-Phenylpropane-1,3-diol
OR96412-01	1-Iodo-3-phenylpropane
OR1006457-01	1-Cyclopropyl-3-phenylpropane-1,3-dione
OR1036178-01	1- (4-Bromophenyl) -3-phenylpropane-1,3-dione
OR22571	1- (2-Hydroxyphenyl) -3-phenylpropane-1,3-dione
PC109406-01	3,3,3-Trifluoro-1-phenylpropane-1,2-dione
BUP19028	1-Phenylpropane-1,2-dione
OR323250-01	2-Bromo-1-phenylpropane
OR1065791-01	2-Phenylpropane-1-thiol
OR94324-01	[1,1'-Biphenyl]-3,3'-diol

Catalog	Name
EAA85049	1-Phenylpropane-1,3-diol
RG-A262593-01	2-Phenylpropane-1,3-Diol
RG-A262262-01	1-Phenylpropane-1,2-Diol
MBS5787120	erythro-1-Phenylpropane-1,2-diol
LIA50614-01	2-Fluoro-2-phenylpropane-1,3-diol
sc-308493	2-Nitro-2-phenylpropane-1,3-diol
sc-391490A	2- (hydroxymethyl) -2-phenylpropane-1,3-diol
QBA42152-01	(1R,2S) -1-Phenylpropane-1,2-diol
sc-224608	1-Chloro-3-phenylpropane
sc-237487A	1-Bromo-3-phenylpropane