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2-(4-Aminophenyl)-6-methylbenzothiazole

HCID 7087
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Basic information

CAS
92-36-4
Standard SMILES
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey
XRTJYEIMLZALBD-UHFFFAOYSA-N
Molecular formula
C14H12N2S
Average molar mass
240.33 g/mol
Monoisotopic mass
240.07211956

Overview

2-(4-aminophenyl)-6-methylbenzothiazole appears as light tan or light orange powder. Solutions have a violet-blue fluorescence. (NTP, 1992)

Names & identifiers

Preferred name
2-(4-Aminophenyl)-6-methylbenzothiazole
IUPAC
4-(6-methyl-1,3-benzothiazol-2-yl)aniline
English name
4-(6-Methyl-2-benzothiazolyl)benzeneamine
Molecular formula
C14H12N2S
Molecular weight
240.32

Names & synonyms

92-36-42-(4-Aminophenyl)-6-methylbenzothiazoleDehydrothio-p-toluidineDHPT2-(p-Aminophenyl)-6-methylbenzothiazole4-(6-Methyl-2-benzothiazolyl)anilineDehydrothio-4-toluidineBenzothiazole, 2-(p-aminophenyl)-6-methyl-4-(6-Methyl-2-benzothiazolyl)benzenaminep-(6-Methylbenzothiazol-2-yl)aniline69UN466K3ZNSC-15370
Show more names
BenzDTPT4-anilineAKOS B019823AKOS BBB/024AKOS MSC-07274-(6-methyl-1ASISCHEM B52421
NSC-57678DTXSID50245022-[4-Aminophenyl]-6-methylbenzothiazoleRefChem:585664DTXCID204502202-150-44-(6-methyl-1,3-benzothiazol-2-yl)anilineBenzenamine, 4-(6-methyl-2-benzothiazolyl)-

Database identifiers

CAS
92-36-4
PubChem CID
7087
DTXSID
DTXSID5024502

Properties

Computed structural properties

XLogP
3.9
Topological polar surface area
67.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
17
Formal charge
0
Complexity
263

Experimental & physicochemical properties

Solubility · 2 items

less than 1 mg/mL at 68 °F (NTP, 1992)

1.1 [ug/mL] (The mean of the results at pH 7.4)

Boiling Point813 °F at 760 mmHg (NTP, 1992)
Melting Point376 to 385 °F (NTP, 1992)
Physical Description2-(4-aminophenyl)-6-methylbenzothiazole appears as light tan or light orange powder. Solutions have a violet-blue fluorescence. (NTP, 1992)
Collision Cross Section153.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5024502]

Physicochemical properties

Melting point
191 · 191-196°C
Boiling point
434 °C · 434°C
Density
1.1769 · 1.1769 (rough estimate)
refractive index
1.57 · 1.5700 (estimate)
storage temp.
Keep in dark place,Inert atmosphere,Room temperature

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 72 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationREACH registered substance: 4-(6-methylbenzothiazol-2-yl)aniline (EC: 202-150-4)
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include irritation of the eyes, skin, mucous membranes and upper respiratory tract.
Reactive GroupSulfides, Organic
Reactivity Profile2-(4-AMINOPHENYL)-6-METHYLBENZOTHIAZOLE is incompatible with strong oxidizing agents, acid chlorides and acid anhydrides. (NTP, 1992)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)

Safety & protection

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenamine, 4-(6-methyl-2-benzothiazolyl)-: ACTIVE

Applications

Uses4-(6-Methyl-2-benzothiazolyl)benzeneamine is an important intermediate for dyes used in synthetic paper and can be further processed into dehydrothiolated p-toluidine monosulfonic acid, disulfonic acid and other dye intermediates.

General DescriptionLight tan or light orange powder. Solutions have a violet-blue fluorescence.

Upstream & downstream products

Downstream products

DIRECT YELLOW 271,6-Naphthalenedisulfonic acid, 8-hydroxy-7-[[4-(6-methyl-2-benzothiazolyl)phenyl]azo]-, disodium saltGERANINE GC.I.Leuco Sulphur Yellow 4BENZOPURPURIN 4BThioflavin T1-Chloro-8-hydroxy-7-[4-(6-methylbenzothiazol-2-yl)phenylazo]naphthalene-3,6-bis(sulfonic acid sodium) salt[1,1'-Biphenyl]-4,4'-diamine, reaction products with 4-(6-methyl-2-benzothiazolyl)benzenamine and sulfur

Related reactions

15 records
New reaction record
HRID 339541 reaction equation
HRID 339541As reactantuspto-grants-2014_11
HRID 857074 reaction equation
HRID 857074As reactantuspto-grants-2006_12
HRID 950119 reaction equation
HRID 950119As reactantValidation data from https://doi.org/10.1039/C8SC04228D
HRID 1061714 reaction equation
HRID 1061714As reactantuspto-grants-2005_11
HRID 1061715 reaction equation
HRID 1061715As reactantuspto-grants-2005_11
HRID 1358380 reaction equation
HRID 1358380As reactantuspto-grants-2003_07
HRID 1358381 reaction equation
HRID 1358381As reactantuspto-grants-2003_07
HRID 1636553 reaction equation
HRID 1636553As reactantuspto-grants-2000_03
Page 1 of 2

Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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ChEMBL
CHEMBL93109
UNII
69UN466K3Z
EC Number
202-150-4
Nikkaji
J4.653A
solubility
24 mg/mL · ≥ 24mg/mL in DMSO
form
Flakes
pka
2.79 · 2.79±0.10(Predicted)
color
Light yellow to green yellow
Water Solubility
0.1 g/100 · <0.1 g/100 mL at 20 ºC
InChI
InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
InChIKey
XRTJYEIMLZALBD-UHFFFAOYSA-N
SMILES
C1(N)=CC=C(C2=NC3=CC=C(C)C=C3S2)C=C1
LogP
3.56 at · 3.56 at 25℃
CAS DataBase Reference
92 · 92-36-4(CAS DataBase Reference)
EWG's Food Scores
1 · 1
FDA UNII
69 UN466K3Z · 69UN466K3Z
NIST Chemistry Reference
4 · Benzenamine, 4-(6-methyl-2-benzothiazolyl)-(92-36-4)
EPA Substance Registry System
4 · 4-(6-Methyl-2-benzothiazolyl)aniline (92-36-4)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
319 · H319-H335-H315
Precautionary statements
264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes
Xi
RTECS
2820000 · DL2820000
TSCA
TSCA listed
HazardClass
IRRITANT
HS Code
2934208090 · 2934208090
REACH Registrations
Inactive
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

tsca
TSCA listed
rtecs
DL2820000
hs_code
2934208090
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_class
IRRITANT
Hazard statements
H319-H335-H315
REACH Registrations
Inactive
Precautionary statements
P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
DIRECTRED11
2,2'-(azodi-p-phenylene)bis(6-methylbenzothiazole)
N,N-diethyl-4-(6-methylbenzothiazol-2-yl)aniline
2-((4-(6-methylbenzo[d]thiazol-2-yl)phenyl)carbamoyl)benzoic acid