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Home> Encyclopedia > Hot Product Listed 6   > 6-Benzothiazolamine,2-chloro-
1792-40-1 structure

6-Benzothiazolamine,2-chloro-

Iupac Name:2-methyl-6-nitro-1H-benzimidazole
CAS No.:1792-40-1
Molecular Weight:177.16008
Molecular Formula:C5H4IN3O3 (isomer)
Names and Identifiers
Synonyms

2-Chloro-6-aminobenzothiazole 6-Amino-2-chlorobenzothiazole Benzothiazole,6-amino-2-chloro- (6CI,7CI,8CI)

Inchi
InChI=1/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)
InChkey
RKRXTVLCZDPERO-UHFFFAOYSA-N
Canonical Smiles
CC1=NC2=C(N1)C=C(C=C2)[N+](=O)[O-]
Safety and Handling
Risk Statements
22-37/38-41
Safety Statements
26-39
HazardClass
IRRITANT
Specification

The cas register number of 2-Chlorobenzothiazo-6-amine is 2406-90-8. It also can be called as 6-Amino-2-chlorobenzothiazole and the Systematic name about this chemical is 2-chloro-1,3-benzothiazol-6-amine. It belongs to the Benzothiazole.

Physical properties about 2-Chlorobenzothiazo-6-amine are: (1)ACD/LogP: 1.67; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 25; (5)ACD/BCF (pH 7.4): 25; (6)ACD/KOC (pH 5.5): 344; (7)ACD/KOC (pH 7.4): 344; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 67.15Å2; (12)Index of Refraction: 1.763; (13)Molar Refractivity: 49.702 cm3; (14)Molar Volume: 120.483 cm3; (15)Polarizability: 19.703x10-24cm3; (16)Surface Tension: 71.308 dyne/cm; (17)Enthalpy of Vaporization: 58.053 kJ/mol.

Preparation: this chemical can be prepared by 6-azido-2-chloro-benzothiazole. This reaction will need reagent 3M potassium methoxide and solvent dioxane, methanol. The yield is about 33 %.

Uses of 2-Chlorobenzothiazo-6-amine: it can be used to produce N-(2-chloro-benzothiazol-6-yl)anthranilic acid with 2-bromo-benzoic acid. This reaction will need reagent K2CO3, Cu, KI and solvent butan-2-one with reaction time of 2 hours. The yield is about 76%.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1ccc2nc(Cl)sc2c1
(2)InChI: InChI=1/C7H5ClN2S/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,9H2
(3)InChIKey: YPTWPDOGEAHMOR-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H5ClN2S/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,9H2
(5)Std. InChIKey: YPTWPDOGEAHMOR-UHFFFAOYSA-N

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H318 Causes serious eye damage

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:177.16008g/mol
  • Molecular Formula:C5H4IN3O3
  • XLogP3-AA:1.9
  • Exact Mass:177.053826
  • Monoisotopic Mass:177.053826
  • Complexity:216
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:74.5
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
  • Tel:86-755-33239182
  • Fax:86-755-33233381
  • Tel:+41 56 616 81 11
  • Fax:+41 56 616 81 20
  • Tel:201-261-6002
  • Fax:201-825-9148
  • Tel:609 688 0445
  • Fax:609 683 3862
  • Tel:609-873-8137
  • Fax:609-897-1011
  • Tel:+44 1204 524 929
  • Fax:
  • Tel:7 495 135 63 43
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  • Tel:732 355 9920 ext. 102
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