2-Hydroxypropyl Benzoate

CAT: 1596-AR-B06742-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B06742-02Size:25 Units

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CAS Number

37086-84-3

Molecular Formula

C10H12O3

Molecular Weight

180.20

API Name

Benzoic acid

Chemical Information

1,2-Propanediol, 1-benzoate

CAS Number	37086-84-3
PubChem CID	101169
IUPAC Name	2-hydroxypropyl benzoate
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	2
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	162

SMILES

CC(COC(=O)C1=CC=CC=C1)O

InChI

InChI=1S/C10H12O3/c1-8(11)7-13-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3

InChIKey

SCYRDAWUOAHQIE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 37086-84-3

CID: 101169

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	180.078644241
Monoisotopic Mass	180.078644241
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	162
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

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