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3-Isopropylphenol

CAT: 0572-TRC-I872705-5GSize: 5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-I872705-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
618-45-1
Synonyms
3-(1-Methylethyl)phenol; Propofol Imp. F (EP); Propofol Impurity F
Hazard Statement
Harmful if swallowed; UN number: UN3145; Packing Group: II
Purity
>95% (HPLC)
Smiles
CC(C)c1cccc(O)c1
Molecular Formula
C9 H12 O
Molecular Weight
136.19
InChI
InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
Additionnal Information
IUPAC name: 3-propan-2-ylphenol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Isopropylphenol

m-isopropylphenol has been reported in Thujopsis dolabrata and Chamaecyparis obtusa var. formosana with data available.

CAS Number618-45-1
PubChem CID12059
IUPAC Name3-propan-2-ylphenol
Molecular FormulaC9H12O
Molecular Weight136.19
XLogP2.7
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity98
SMILES
CC(C)C1=CC(=CC=C1)O
InChI
InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
InChIKey
VLJSLTNSFSOYQR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Isopropylphenol
CAS: 618-45-1
CID: 12059
Formula: C9H12O
MW: 136.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.19
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass136.088815002
Monoisotopic Mass136.088815002
Topological Polar Surface Area20.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity98.9
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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