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| CAS No.: | 618-45-1 |
|---|---|
| Name: | 3-ISOPROPYLPHENOL |
| Molecular Structure: | |
|
|
|
| Formula: | C9H12 O |
| Molecular Weight: | 136.194 |
| Synonyms: | Phenol,m-isopropyl- (7CI,8CI); 3-(1-Methylethyl)phenol; 3-Isopropylphenol; NSC 2209;m-Cumenol; m-Isopropylphenol |
| Density: | 0.994 g/mL at 25 °C(lit.) |
| Melting Point: |
25 °C(lit.) |
| Boiling Point: |
228 °C(lit.) |
| Flash Point: | 220 °F |
| Hazard Symbols: |
 C, Xn
|
| Risk Codes: | R22; R34 |
| Safety: | Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors. |
| PSA: | 20.23000 |
| LogP: | 2.51560 |
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Chemistry
Molecule structure of 3-Isopropylphenol (CAS NO.618-45-1) :
IUPAC Name: 3-propan-2-ylphenol
Molecular Weight: 136.19098 g/mol
Molecular Formula: C9H12O
Density: 0.987 g/cm3
Melting Point: 25 °C(lit.)
Boiling Point: 228 °C at 760 mmHg
Flash Point: 102.8 °C
Color: white to brown
Index of Refraction: 1.525
Molar Refractivity: 42.31 cm3
Molar Volume: 137.9 cm3
Polarizability: 16.77*10-24 cm3
Surface Tension: 35.7 dyne/cm
Enthalpy of Vaporization: 48.35 kJ/mol
Vapour Pressure: 0.0499 mmHg at 25 °C
pKa Dissociation Constant: 10.16
log P (octanol-water): 2.970
Water Solubility: 962 mg/L
Henry's Law Constant: 1.09E-06 atm-m3/mole
Atmospheric OH Rate Constant: 8.15E-11 cm3/molecule-sec
XLogP3: 2.7
H-Bond Donor: 1
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Tautomer Count: 9
Exact Mass: 136.088815
MonoIsotopic Mass: 136.088815
Topological Polar Surface Area: 20.2
Heavy Atom Count: 10
Complexity: 98.9
Canonical 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
EINECS: 210-551-0
Product Categories: Organic Building Blocks; Oxygen Compounds; Phenols
Uses
3-Isopropylphenol (CAS NO.618-45-1) is used as intermediate of killing vegetation carbamate agents isoprocarb.
Production
Oxidation and decomposition of the raw materials 1,3-bis(1-methylethyl)-benzen to get the product. 1,3-bis(1-methylethyl)-benzen can be derived from the by-product of cumene synthesis of aviation oil. It can also be derived from the by product of cumene synthesis of phenol, acetone. The first step in the initiator 1,3-bis(1-methylethyl)-benzen under the action of cumene with air in the liquid phase oxidation, the reaction temperature of 120 °C, reaction time 1.0-1.4h. Concentration of oxidation of liquid will then be obtained between the two single-cumene hydroperoxide, a sulfuric acid catalyzed decomposition into inter-isopropyl-phenol and acetone; and finally derived by the separation of product, and cogeneration acetone.
Toxicity Data With Reference
| 1. | orl-mus LD50:1630 mg/kg | GISAAA Gigiena i Sanitariya. 46 (1)(1981),94. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
Hazard Codes: 
C, 
Xn
Risk Statements: 22-34
R22:Harmful if swallowed.
R34:Causes burns.
Safety Statements: 26-28-36/37/39-45-27
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S27:Take off immediately all contaminated clothing.
RIDADR: UN 2430 8/PG 2
WGK Germany: 3
RTECS: SL5800000
HazardClass: 8
PackingGroup: III
Specification
3-Isopropylphenol (CAS NO.618-45-1) is also called 3-Isopropylphenol ; 4-06-00-03214 (Beilstein Handbook Reference) ; AI3-18885 ; BRN 2040880 ; ISOPROPYLPHENOL, META ; NSC 2209 ; Phenol, 3-(1-methylethyl)- ; m-Cumenol ; 3-Isopropylhydroxybenzene ; Phenol, 3-(1-methylethyl)- ; Phenol, m-isopropyl- .
A liquid at room temperature Soluble in ether, slightly soluble in water. 3-Isopropylphenol (CAS NO.618-45-1) is morate toxic. It is flammable. It will decomposit stimulate gasproduce by heat. So the storage environment should be ventilate, low-temperature and dry. Keep 3-Isopropylphenol (CAS NO.618-45-1) separate from oxidants.