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583-68-6

Basic Information
CAS No.: 583-68-6
Name: 2-Bromo-4-methylaniline
Article Data: 71
Molecular Structure:
Molecular Structure of 583-68-6 (2-Bromo-4-methylaniline)
Formula: C7H8BrN
Molecular Weight: 186.051
Synonyms: 2-Bromo-4-methylbenzenamine;2-Bromo-4-aminotoluene;4-Amino-3-bromotoluene;2-Bromo-p-toluidine;4-Methyl-2-bromoaniline;3-Bromo-4-aminotoluene;2-Bromo-4-methyl-aniline;Benzenamine, 2-bromo-4-methyl-;
EINECS: 209-515-7
Density: 1.498 g/cm3
Melting Point: 14-16 °C(lit.)
Boiling Point: 239.999 °C at 760 mmHg
Flash Point: 101.859 °C
Solubility: Insoluble in water.
Appearance: clear light yellow to brown liquid
Hazard Symbols: ToxicT,IrritantXi
Risk Codes: 23/24/25-36/37/38-33-20/21/22
Safety: 36/37/39-45-26
Transport Information: UN 2810 6.1/PG 3
PSA: 26.02000
LogP: 2.92090
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    CAS 583-68-6 Synonyms 2-bromotoluidine;4-methyl-2-bromoaniline;3-BROMO-4-AMINOTOLUENE;4-AMINO-3-BROMOTOLUENE;4-AMINO-3-BROMTOLUOL;AKOS BBS-00003652;2-BROMO-P-TOLUIDINE;2-BROMO-4-METHYL-PHENYLAMINE

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Reported in EPA TSCA Inventory.

Specification

The 2-Bromo-4-methylaniline, with the CAS registry number 583-68-6, is also known as 2-Bromo-p-toluidine. It belongs to the product categories of Amines; Blocks; Bromides; Aromatic Hydrocarbons (Substituted) & Derivatives; Anilines, Amides & Amines; Bromine Compounds. Its EINECS registry number is 209-515-7. This chemical's molecular formula is C7H8BrN and molecular weight is 186.05. What's more, both its IUPAC name and systematic name are the same which is called 2-Bromo-4-methylaniline.

Physical properties about 2-Bromo-4-methylaniline are: (1)ACD/LogP: 2.729; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 69.59; (6)ACD/BCF (pH 7.4): 69.80; (7)ACD/KOC (pH 5.5): 724.71; (8)ACD/KOC (pH 7.4): 726.82; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.02 Å2; (13)Index of Refraction: 1.609 ; (14)Molar Refractivity: 43.004 cm3; (15)Molar Volume: 124.174 cm3; (16)Polarizability: 17.048×10-24 cm3; (17)Surface Tension: 44.80 dyne/cm; (18)Density: 1.498 g/cm3; (19)Flash Point: 101.859 °C; (20)Enthalpy of Vaporization: 47.69 kJ/mol; (21)Boiling Point: 239.999 °C at 760 mmHg; (22)Vapour Pressure: 0.039 mmHg at 25 °C.

Preparation of 2-Bromo-4-methylaniline: this chemical can be prepared by 4-Methyl-aniline. This reaction needs reagents n-BuLi, B(OMe)3, bromine and solvent tetrahydrofuran at temperature of -78-0 °C. The yield is 69 %.

2-Bromo-4-methylaniline can be prepared by 4-Methyl-aniline.

Uses of 2-Bromo-4-methylaniline: (1) it is used as organic Intermediates; (2) it is used to produce other chemicals. For example, it can produce 2,6-dibromo-4-methyl-aniline. The reaction occurs with reagents Br2, AcOH and solvent methanol. The reaction time is 2 hours. The yield is 73 %.

2-Bromo-4-methylaniline can produce 2,6-dibromo-4-methyl-aniline.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health at low levels and it may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is toxic by inhalation, in contact with skin and if swallowed. The product is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell you should seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(ccc1N)C
(2) InChI: InChI=1S/C7H8BrN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
(3) InChIKey: UVRRJILIXQAAFK-UHFFFAOYSA-N