Propofol Impurity 2

CAT: 1596-AR-P32978-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P32978-02Size:25 Units

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CAS Number

2215-21-6

Synonyms

2-Hydroxy-3,5-diisopropylbenzoic acid

Molecular Formula

C13H18O3

Molecular Weight

222.28

API Name

Propofol

Chemical Information

3,5-Diisopropylsalicylic acid

structure given in first source; RN given refers to parent cpd

CAS Number	2215-21-6
PubChem CID	30543
IUPAC Name	2-hydroxy-3,5-di(propan-2-yl)benzoic acid
Molecular Formula	C13H18O3
Molecular Weight	222.28
XLogP	5.5
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	248

SMILES

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

InChI

InChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16)

InChIKey

XUFUYOGWFZSHGE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2215-21-6

CID: 30543

Formula: C13H18O3

MW: 222.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	222.28
XLogP3	5.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	222.125594432
Monoisotopic Mass	222.125594432
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	248
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes