CAS No.100960-11-0,(2-Methyl-5-nitrophenyl)boronic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	100960-11-0
Name:	(2-Methyl-5-nitrophenyl)boronic acid

Formula:	C₇H₈BNO₄
Molecular Weight:	180.95
Synonyms:	o-Tolueneboronicacid, 5-nitro- (6CI);
Density:	1.33 g/cm³
Melting Point:	56-60 °C
Boiling Point:	389.1 °C at 760mmHg
Flash Point:	189.2 °C
Appearance:	off-white solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39-36
PSA:	86.28000
LogP:	0.10620

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Specification

The IUPAC name of Boronic acid,B-(2-methyl-5-nitrophenyl)- is (2-methyl-5-nitrophenyl)boronic acid. With the CAS registry number 100960-11-0, it is also named as 5-Nitro-2-methylphenylboronic acid. The product's categories are Blocks; Boronic Acids; Aryl; Organoborons. The formula is C₇H₈BNO₄ and molecular weight is 180.95.

The other characteristics of Boronic acid,B-(2-methyl-5-nitrophenyl)- can be summarized as: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 1.24; (5)ACD/BCF (pH 5.5): 12.85; (6)ACD/BCF (pH 7.4): 3.8; (7)ACD/KOC (pH 5.5): 214.59; (8)ACD/KOC (pH 7.4): 63.51; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.563; (13)Molar Refractivity: 43.94 cm³; (14)Molar Volume: 135.2 cm³; (15)Polarizability: 17.42×10^-24 cm³; (16)Surface Tension: 54.3 dyne/cm; (17)Enthalpy of Vaporization: 67.34 kJ/mol; (18)Vapour Pressure: 9.41E-07 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 181.054638; (21)MonoIsotopic Mass: 181.054638; (22)Topological Polar Surface Area: 86.3; (23)Heavy Atom Count: 13; (24)Complexity: 193.

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

People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c1ccc(c(B(O)O)c1)C
2. InChI:InChI=1/C7H8BNO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4,10-11H,1H3
3. InChIKey:HRJFQIRIDFXMNX-UHFFFAOYAD
4. Std. InChI:InChI=1S/C7H8BNO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4,10-11H,1H3
5. Std. InChIKey:HRJFQIRIDFXMNX-UHFFFAOYSA-N