CAS 121-86-8|2-CHLORO-4-NITROTOLUENE|2-chloro-4-nitrotoluene|2-chloro-1-methyl-4-nitrobenzene|2-Chloro-4-nitrotoluene|2-氯-4-硝基甲苯|2-氯-1-甲基-4-硝基苯|2-Chloro-1-methyl-4-nitrobenzene|2-Chloro-4...

General Information

Structure

Molecular Formula

C₇H₆ClNO₂

Molecular Mass

171.58104

Exact Mass

171.00870612

Charge

InChI

InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3

InChIKey

LLYXJBROWQDVMI-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(c(c1)Cl)C

Isomeric Smiles

Cc1ccc(cc1Cl)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.0306962

LogD (pH = 7.4)

3.0306962

Log P

3.0306962

Molar Refractivity

42.2245

Polarizability

15.889431

Polar Surface Area

43.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

2-CHLORO-4-NITROTOLUENE2-Chloro-4-nitrotoluene2-氯-4-硝基甲苯2-氯-1-甲基-4-硝基苯2-Chloro-1-methyl-4-nitrobenzene2-Chloro-4-nitro-1-methylbenzene3-Chloro-4-methylnitrobenzene1-Chloro-2-methyl-5-nitrobenzeneNSC 601114-Nitro-2-chlorotoluene3-Chloro-4-methyl-1-nitrobenzene2-Chloro-1-methyl-4-nitrobenzene2-Chloro-4-nitrophenylmethane

IUPAC Traditional name

2-chloro-4-nitrotoluene

IUPAC name

2-chloro-1-methyl-4-nitrobenzene

Names and Identifiers

Registration numbers

CAS Number

121-86-8

PubChem CID

8491

PubChem SID

1620958942484764924869631