Basic information
- 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
Show more names
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
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
- 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
Safety & regulation
GHS classification
GHS Classification
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
Reactivity Profile
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.
Safety & protection
First Aid
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
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)
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
Chemistry & industry
Applications
General DescriptionOff-white powder.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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