Benzenemethanol,4-(acetyloxy)-a-methyl- 53744-50-6

Details:

Identification and Related Records
【Name】
Benzenemethanol,4-(acetyloxy)-a-methyl-
【Iupac name】
[4-(1-hydroxyethyl)phenyl] acetate
【CAS Registry number】
53744-50-6
【Synonyms】
Benzylalcohol, p-hydroxy-a-methyl-, 4-acetate (6CI)
(p-Acetoxyphenyl)methyl carbinol
4-Acetoxyphenylmethylcarbinol
【Molecular Formula】
C10H12 O3 (Products with the same molecular formula)
【Molecular Weight】
180.22
【Inchi】
InChI=1/C10H12O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-7,11H,1-2H3
【Canonical SMILES】
CC(C1=CC=C(C=C1)OC(=O)C)O
【MOL File】
53744-50-6.mol
Chemical and Physical Properties
【Density】
1.139g/cm3
【Boiling Point】
290.4°Cat760mmHg
【Refractive Index】
1.527
【Flash Point】
122.4°C
【Computed Properties】
Molecular Weight:180.20048 [g/mol]
Molecular Formula:C10H12O3
XLogP3:1.3
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:180.078644
MonoIsotopic Mass:180.078644
Topological Polar Surface Area:46.5
Heavy Atom Count:13
Formal Charge:0
Complexity:171
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
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:25
Safety and Handling
【Hazard Codes】
Toxic by ingestion. A severe skin irritant.
【Safety Statements 】
Moderately toxic by ingestion. Low toxicity by skin contact. A severe skin irritant. When heated to decomposition it emits acrid smoke and irritating vapors.
【Safety】
Moderately toxic by ingestion. Low toxicity by skin contact. A severe skin irritant. When heated to decomposition it emits acrid smoke and irritating vapors.