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Benzo[b]thiophene-3-aceticacid, 5-chloro-

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Name

Benzo[b]thiophene-3-aceticacid, 5-chloro-

EINECS -0
CAS No. 17266-30-7 Density 1.487 g/cm3
PSA 65.54000 LogP 3.18180
Solubility N/A Melting Point 148-150°C
Formula C10H7ClO2S Boiling Point 410.6 °C at 760 mmHg
Molecular Weight 226.683 Flash Point 202.1 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 17266-30-7 (5-CHLOROBENZO[B]THIOPHENE-3-ACETIC ACID) Hazard Symbols R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms

(5-Chlorobenzo[b]thiophen-3-yl)aceticacid;2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid;3-(5-Chlorobenzo[b]thienyl)aceticacid;5-Chlorobenzo[b]thiophene-3-acetic acid;5-Chlorothianaphthene-3-aceticacid;[5-Chlorobenzothiophene-3-yl]acetic acid;

Article Data 3

Benzo[b]thiophene-3-aceticacid, 5-chloro- Specification

The Benzo[b]thiophene-3-aceticacid, 5-chloro- is an organic compound with the formula C10H7ClO2S. The IUPAC name of this chemical is 2-(5-Chloro-1-benzothiophen-3-yl)acetic acid. With the CAS registry number 17266-30-7, it is also named as (5-Chloro-1-benzothien-3-yl)acetic acid. Besides, it should be stored in a sealed, dry, well-ventilated, lightproof place.

Physical properties about Benzo[b]thiophene-3-aceticacid, 5-chloro- are: (1)ACD/LogP: 4.26; (2)ACD/LogD (pH 5.5): 2.86; (3)ACD/LogD (pH 7.4): 1.1; (4)ACD/BCF (pH 5.5): 40.21; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 195.37; (7)ACD/KOC (pH 7.4): 3.43; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 54.54 Å2; (12)Index of Refraction: 1.693; (13)Molar Refractivity: 58.48 cm3; (14)Molar Volume: 152.4 cm3; (15)Polarizability: 23.18×10-24 cm3; (16)Surface Tension: 62.4 dyne/cm; (17)Density: 1.487 g/cm3; (18)Flash Point: 202.1 °C; (19)Enthalpy of Vaporization: 69.91 kJ/mol; (20)Boiling Point: 410.6 °C at 760 mmHg; (21)Vapour Pressure: 1.77E-07 mmHg at 25 °C. 

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. 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)InChI: InChI=1/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
(2)InChIKey: QQKKTOPRRGBBCT-UHFFFAOYAI
(3)Std. InChI: InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
(4)Std. InChIKey: QQKKTOPRRGBBCT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 512mg/kg (512mg/kg)   Journal of the Chemical Society, Section C: Organic. Vol. (12), Pg. 1612, 1969.

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