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1-Propanone,1-(3,4-dihydroxyphenyl)-

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Name

1-Propanone,1-(3,4-dihydroxyphenyl)-

EINECS
CAS No. 7451-98-1 Density 1.237 g/cm3
Solubility Melting Point 145-146°C
Formula C9H10O3 Boiling Point 375.1 °C at 760 mmHg
Molecular Weight 166.17 Flash Point 194.8 °C
Transport Information Appearance
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 7451-98-1 (1-Propanone,1-(3,4-dihydroxyphenyl)-) Hazard Symbols
Synonyms

3,4-Dihydroxypropiophenone;1-(3,4-Dihydroxyphenyl)-1-propanone;Propiophenone,3',4'-dihydroxy- (6CI,7CI,8CI);1,2-Dihydroxy-4-propionylbenzene;NSC 63842;

 

1-Propanone,1-(3,4-dihydroxyphenyl)- Specification

The 1-Propanone,1-(3,4-dihydroxyphenyl)- is an organic compound with the formula C9H10O3. The IUPAC name of this chemical is 1-(3,4-dihydroxyphenyl)propan-1-one. With the CAS registry number 7451-98-1, it is also named as 3,4-Dihydroxypropiophenone. The product's category is Aromatic Propiophenones (substituted). Besides, it should be stored in a closed cool and dry place.

Physical properties about 1-Propanone,1-(3,4-dihydroxyphenyl)- are: (1)ACD/LogP: 1.82; (2)ACD/LogD (pH 5.5): 1.81; (3)ACD/LogD (pH 7.4): 1.78; (4)ACD/BCF (pH 5.5): 14.1; (5)ACD/BCF (pH 7.4): 13.13; (6)ACD/KOC (pH 5.5): 231.21; (7)ACD/KOC (pH 7.4): 215.44; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.579; (13)Molar Refractivity: 44.67 cm3; (14)Molar Volume: 134.3 cm3; (15)Polarizability: 17.71×10-24cm3; (16)Surface Tension: 52.8 dyne/cm; (17)Density: 1.237 g/cm3; (18)Flash Point: 194.8 °C; (19)Enthalpy of Vaporization: 64.7 kJ/mol; (20)Boiling Point: 375.1 °C at 760 mmHg; (21)Vapour Pressure: 3.69E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(O)c(O)cc1)CC
(2)InChI: InChI=1/C9H10O3/c1-2-7(10)6-3-4-8(11)9(12)5-6/h3-5,11-12H,2H2,1H3
(3)InChIKey: HNWIHBDMOYWCGX-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C9H10O3/c1-2-7(10)6-3-4-8(11)9(12)5-6/h3-5,11-12H,2H2,1H3
(5)Std. InChIKey: HNWIHBDMOYWCGX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 650mg/kg (650mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Journal of Medicinal Chemistry. Vol. 7, Pg. 178, 1964.
mouse LD50 oral 760mg/kg (760mg/kg)   Pharmaceutical Chemistry Journal Vol. 23, Pg. 990, 1989.

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