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4547-57-3

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Basic Information
CAS No.: 4547-57-3
Name: 4-N-BUTOXYPHENYLACETIC ACID
Article Data: 11
Molecular Structure:
Molecular Structure of 4547-57-3 (4-N-BUTOXYPHENYLACETIC ACID)
Formula: C12H16O3
Molecular Weight: 208.257
Synonyms: Benzeneacetic acid, 4-butoxy-;2-(4-butoxyphenyl)acetic acid;4-(n-Butoxy)phenylacetic acid;
EINECS: 224-904-1
Density: 1.093±0.06 g/cm3(Predicted)
Melting Point: 80-85oC
Boiling Point: 345°C at 760 mmHg
Flash Point: 130.1°C
Hazard Symbols:
Risk Codes: R36/37/38   
Safety: 1105534
PSA: 46.53000
LogP: 2.49260
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Chemistry


IUPAC Name: 2-(4-Butoxyphenyl)acetic acid
Canonical SMILES: CCCCOC1=CC=C(C=C1)CC(=O)O
InChI: InChI=1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKey: KLJMYYFCWBVKEE-UHFFFAOYSA-N
Molecular Weight: 208.25364 [g/mol]
Molecular Formula: C12H16O3
XLogP3: 2.8
H-Bond Donor: 1
H-Bond Acceptor: 3 
EINECS: 224-904-1
Product Categories: Aromatic Phenylacetic Acids and Derivatives 
Index of Refraction: 1.52
Molar Refractivity: 57.94 cm3
Molar Volume: 190.3 cm3
Surface Tension: 40.9 dyne/cm
Density: 1.093 g/cm3
Flash Point: 130.1 °C
Enthalpy of Vaporization: 62.17 kJ/mol
Boiling Point: 345 °C at 760 mmHg
Vapour Pressure: 2.41E-05 mmHg at 25 °C
Melting Point: 80-85 °C
Classification Code of 4-Butoxyphenylacetic acid (CAS NO.4547-57-3): Drug / Therapeutic Agent

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2gm/kg (2000mg/kg)   Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 32, 1970.

Safety Profile

Hazard Codes: IrritantXi,HarmfulXn
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
WGK Germany: 2
RTECS of 4-Butoxyphenylacetic acid (CAS NO.4547-57-3): AF6945000

Specification

  4-Butoxyphenylacetic acid (CAS NO.4547-57-3), its Synonyms are (p-Butoxyphenyl)acetic acid ; 4-Butoxybenzeneacetic acid ; 4-n-Butoxyphenylacetic acid ; Acetic acid, (p-butoxyphenyl)- ; Benzeneacetic acid, 4-butoxy- (9CI) .