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18980-21-7

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Basic Information
CAS No.: 18980-21-7
Name: METHYL 3-ETHYL-4-HYDROXYBENZOATE
Article Data: 18
Molecular Structure:
Molecular Structure of 18980-21-7 (METHYL 3-ETHYL-4-HYDROXYBENZOATE)
Formula: C8H9BrO
Molecular Weight: 201.063
Synonyms: 4-Bromo-2-ethylphenol;
EINECS: 242-718-9
Density: 1.469 g/cm3
Melting Point: 37-39°C
Boiling Point: 256.1 °C at 760 mmHg
Flash Point: 108.7 °C
Appearance: yellow solid
Hazard Symbols: T
Risk Codes: 25
Safety: 45
PSA: 20.23000
LogP: 2.71710
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Specification

The Phenol,4-bromo-2-ethyl-, with the CAS registry number 18980-21-7, is also known as Methyl 3-ethyl-4-hydroxybenzoate. It belongs to the product categories of Aromatics Compounds; Aromatics; Intermediates; Miscellaneous Reagents. Its EINECS registry number is 242-718-9. This chemical's molecular formula is C8H9BrO and molecular weight is 201.06. What's more, both its IUPAC name and systematic name are the same which is called 4-Bromo-2-ethylphenol. It is yellow solid.

Physical properties about Phenol,4-bromo-2-ethyl- are: (1) ACD/LogP: 3.48; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.48; (4) ACD/LogD (pH 7.4): 3.48; (5) ACD/BCF (pH 5.5): 260.35; (6) ACD/BCF (pH 7.4): 259.06; (7) ACD/KOC (pH 5.5): 1864.87; (8) ACD/KOC (pH 7.4): 1855.67; (9)#H bond acceptors: 1; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 9.23 Å2; (13) Index of Refraction: 1.577; (14) Molar Refractivity: 45.37 cm3; (15) Molar Volume: 136.8 cm3; (16) Surface Tension: 42.4 dyne/cm; (17) Density: 1.469 g/cm3; (18) Flash Point: 108.7 °C; (19) Enthalpy of Vaporization: 51.35 kJ/mol; (20) Boiling Point: 256.1 °C at 760 mmHg; (21) Vapour Pressure: 0.00979 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(c(O)cc1)CC
(2) InChI: InChI=1/C8H9BrO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3
(3) InChIKey: MAAADQMBQYSOOG-UHFFFAOYAD

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1100mg/kg (1100mg/kg)   Pharmazie. Vol. 32, Pg. 171, 1977.