3-Methylbenzoyl chloride

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: