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3-Methylbenzoyl chloride

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Name

3-Methylbenzoyl chloride

EINECS 216-976-8
CAS No. 1711-06-4 Density 1.17 g/cm3
PSA 17.07000 LogP 2.37400
Solubility Reacts with water. Melting Point -23 °C
Formula C8H7ClO Boiling Point 220.2 °C at 760 mmHg
Molecular Weight 154.596 Flash Point 90.8 °C
Transport Information UN 3265 Appearance clear colorless to light brown liquid
Safety 24/25-45-36/37/39-27-26-23 Risk Codes 34-36/37
Molecular Structure Molecular Structure of 1711-06-4 (3-Methylbenzoyl chloride) Hazard Symbols CorrosiveC
Synonyms

m-Toluoylchloride (6CI,7CI,8CI);3-Toluoyl chloride;NSC97207;Toluoyl chloride;m-Methylbenzoyl chloride;m-Toluenecarbonyl chloride;m-Toluoyl chloride;m-Toluyl chloride;

Article Data 23

3-Methylbenzoyl chloride Specification

The m-Toluoyl chloride with cas registry number of 1711-06-4 belongs to the following categories: Acid Halides Derivatization Reagents; Carbonyl Compounds; Derivatization Reagents HPLC; Organic Building Blocks; UV-VIS. It is stable under normal temperatures and pressures but incompatible with water, strong bases, alcohols. It is also sensitive to moisture. It has the EINECS registry number of 216-976-8 with appearance of clear colorless to light brown liquid. In addition, both its systematic name and IUPAC name are the same which is called 3-methylbenzoyl chloride.

The physical properties about this chemical are: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 62.93; (6)ACD/BCF (pH 7.4): 62.93; (7)ACD/KOC (pH 5.5): 674.9; (8)ACD/KOC (pH 7.4): 674.9; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.537; (13)Molar Refractivity: 41.32 cm3; (14)Molar Volume: 132.1 cm3; (15)Surface Tension: 38.3 dyne/cm; (16)Density: 1.17 g/cm3; (17)Flash Point: 90.8 °C; (18)Enthalpy of Vaporization: 45.66 kJ/mol; (19)Boiling Point: 220.2 °C at 760 mmHg; (20)Vapour Pressure: 0.115 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The chemical is irritating to eyes and respiratory system. It also causes burns. Therefore, wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin and eyes. And do not breathe vapour. After using it, take off immediately all contaminated clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Or if you feel unwell, seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Cl)c1cc(ccc1)C;
(2)InChI: InChI=1/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3;
(3)InChIKey: YHOYYHYBFSYOSQ-UHFFFAOYAR

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1860mg/kg (1860mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(7), Pg. 93, 1990.
rat LD50 oral 3440mg/kg (3440mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(7), Pg. 93, 1990.

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