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Amino-6-ethoxybenzothiazole, 2-

HCID 7192
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Basic information

CAS
94-45-1
Standard SMILES
CCOc1ccc2nc(N)sc2c1
InChIKey
KOYJWFGMEBETBU-UHFFFAOYSA-N
Molecular formula
C9H10N2OS
Average molar mass
194.26 g/mol
Monoisotopic mass
194.05138394

Overview

2-amino-6-ethoxybenzothiazole is an off-white powder. (NTP, 1992)

Names & identifiers

Preferred name
Amino-6-ethoxybenzothiazole, 2-
IUPAC
6-ethoxy-1,3-benzothiazol-2-amine
English name
2-Amino-6-ethoxybenzothiazole
Molecular formula
C9H10N2OS
Molecular weight
194.25

Names & synonyms

2-AMINO-6-ETHOXYBENZOTHIAZOLE94-45-12-Benzothiazolamine, 6-ethoxy-6-Ethoxy-2-aminobenzothiazoleBenzothiazole, 2-amino-6-ethoxy-6-Ethoxy-2-benzothiazolamineEINECS 202-333-96-Ethoxybenzothiazol-2-ylamineDTXSID9024481Amino-6-ethoxybenzothiazole, 2-NSC 287316-ethoxy-1,3-benzothiazol-2-ylamine
Show more names
C9H10N2OSASISCHEM B88986AKOS BBS-00005697IFLAB-BB F0863-0001TIMTEC-BB SBB003602LABOTEST-BB LT00138932
DTXCID004481D621HZ191DNSC-28731(6-ETHOXYBENZOTHIAZOL-2-YL)AMINE6-ethoxybenzo[d]thiazol-2-amine6-ETHOXYBENZO(D)THIAZOL-2-AMINEBENZOTHIAZOLE, 1-AMINO-5-ETHOXY-RefChem:557517

Database identifiers

CAS
94-45-1
PubChem CID
7192
DTXSID
DTXSID9024481
ChEMBL
CHEMBL565755
UNII
D621HZ191D
EC Number
202-333-9
Nikkaji
J37.324I

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
76.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
13
Formal charge
0
Complexity
179

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP2.4
Solubilityless than 1 mg/mL at 73 °F (NTP, 1992)
Melting Point322 to 325 °F (NTP, 1992)
Physical Description2-amino-6-ethoxybenzothiazole is an off-white powder. (NTP, 1992)

Physicochemical properties

Melting point
161 · 161-163 °C (lit.)
Boiling point
356.1 · 356.1±34.0 °C(Predicted)
Density
1.2164 · 1.2164 (rough estimate)
refractive index
1.68 · 1.6800 (estimate)
storage temp.
2 · 2-8°C(protect from light)
pka
4.75 · 4.75±0.10(Predicted)
form
Liquid

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

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: 2-Benzothiazolamine, 6-ethoxy-
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound may emit toxic fumes of NOx and SOx. (NTP, 1992)
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile · 1 item

An amine, organosulfide. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

Chemistry & industry

Applications

General DescriptionOff-white powder.

Upstream & downstream products

Upstream raw materials

Cupric thiocyanate1-(4-Ethoxyphenyl)-2-thiourea2-Amino-benzothiazol-6-olBromoethanePotassium thiocyanateSodium thiocyanate2-Amino-6-methoxybenzothiazoleChloroformPhenetidine

Downstream products

Basic Blue 662-Acetoacetamido-6-ethoxybenzothiazole3-(3-amino-3-oxopropyl)-2-[[4-(diethylamino)-m-tolyl]azo]-6-methylbenzothiazolium chlorideDisperse Red 64Basic Blue 662(3H)-Benzothiazolone,6-ethoxy-,hydrazone(9CI)2-Chloro-N-(6-ethoxy-benzothiazol-2-yl)-acetamide

Related reactions

14 records
New reaction record
HRID 148647 reaction equation
HRID 148647As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 167136 reaction equation
HRID 167136As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 411054 reaction equation
HRID 411054As reactantuspto-grants-2014_06
HRID 512567 reaction equation
HRID 512567As reactantuspto-grants-2015_08
HRID 533977 reaction equation
HRID 533977As reactantuspto-grants-2014_10
HRID 581050 reaction equation
HRID 581050As reactantuspto-grants-1999_07
HRID 1009785 reaction equation
HRID 1009785As reactantuspto-grants-2011_07
HRID 1087472 reaction equation
HRID 1087472As reactantuspto-grants-1991_07
Page 1 of 2

Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
More actions
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color
Clear colorless to yellow
Water Solubility
0.1 g/100 · <0.1 g/100 mL at 23 ºC
Stability
Stable. Incompatible with strong oxidizing agents.
InChI
1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
InChIKey
KOYJWFGMEBETBU-UHFFFAOYSA-N
SMILES
CCOc1ccc2nc(N)sc2c1
CAS DataBase Reference
94 · 94-45-1(CAS DataBase Reference)
FDA UNII
621 HZ191D · D621HZ191D
EPA Substance Registry System
2 · 2-Amino-6-ethoxybenzothiazole (94-45-1)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302+H312+H332-H315-H319-H335
Precautionary statements
261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs
Respiratory system
PPE
95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes
Xn
Risk Statements
20 · 20/21/22-36/37/38
Safety Statements
26 · 26-36
WGK Germany
3 · 3
HS Code
29349990 · 29349990
Storage Class
11 · 11 - Combustible Solids
Hazard Classifications
4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (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: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol 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

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29349990
risk_code
20/21/22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn
safety_code
26-36
Storage Class
11 - Combustible Solids
target organs
Respiratory system
Hazard statements
H302+H312+H332-H315-H319-H335
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements
P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338