CAS No.2213-81-2,2-Chloro-5-(1,1-dimethylethyl)-1,3-dinitrobenzene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2213-81-2
Name:	2-Chloro-5-(1,1-dimethylethyl)-1,3-dinitrobenzene
Article Data:	14

Formula:	C₁₀H₁₁ClN₂O₄
Molecular Weight:	258.661
Synonyms:	Benzene,5-tert-butyl-2-chloro-1,3-dinitro- (7CI,8CI);2,6-Dinitro-4-tert-butylchlorobenzene;4-tert-Butyl-2,6-dinitrochlorobenzene;5-tert-Butyl-2-chloro-1,3-dinitrobenzene;2-Chloro-5-(1,1-dimethylethyl)-1,3-dinitrobenzene;
EINECS:	218-672-0
Density:	1.348 g/cm³
Melting Point:	113-115 °C
Boiling Point:	317.7 °C at 760 mmHg
Flash Point:	145.9 °C
PSA:	91.64000
LogP:	4.50030

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Specification

The IUPAC name of 2-Chloro-5-(1,1-dimethylethyl)-1,3-dinitrobenzene is 5-tert-butyl-2-chloro-1,3-dinitrobenzene. With the CAS registry number 2213-81-2, it is also named as 4-tert-Butyl-2,6-dinitrochlorobenzene. In addition, its molecular formula is C₁₀H₁₁ClN₂O₄ and molecular weight is 258.66.

The other characteristics of 2-Chloro-5-(1,1-dimethylethyl)-1,3-dinitrobenzene can be summarized as: (1)EINECS: 218-672-0; (2)ACD/LogP: 3.48; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.48; (5)ACD/LogD (pH 7.4): 3.48; (6)ACD/BCF (pH 5.5): 261.57; (7)ACD/BCF (pH 7.4): 261.57; (8)ACD/KOC (pH 5.5): 1871.2; (9)ACD/KOC (pH 7.4): 1871.2; (10)#H bond acceptors: 6; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 62.62 cm³; (15)Molar Volume: 191.7 cm³; (16)Surface Tension: 47 dyne/cm; (17)Density: 1.348 g/cm³; (18)Flash Point: 145.9 °C; (19)Melting point: 113-115 °C; (20)Enthalpy of Vaporization: 53.68 kJ/mol; (21)Boiling Point: 317.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000706 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1Cl)C(C)(C)C
(2)InChI: InChI=1/C10H11ClN2O4/c1-10(2,3)6-4-7(12(14)15)9(11)8(5-6)13(16)17/h4-5H,1-3H3
(3)InChIKey: FRFMLDNFLXIDSH-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C10H11ClN2O4/c1-10(2,3)6-4-7(12(14)15)9(11)8(5-6)13(16)17/h4-5H,1-3H3
(5)Std. InChIKey: FRFMLDNFLXIDSH-UHFFFAOYSA-N