Basic information
- CAS
1747-60-0- Standard SMILES
COc1ccc2nc(N)sc2c1- InChIKey
KZHGPDSVHSDCMX-UHFFFAOYSA-N- Molecular formula
- C8H8N2OS
- Average molar mass
- 180.23 g/mol
- Monoisotopic mass
- 180.03573388
Overview
2-amino-6-methoxybenzothiazole is a fine off-white to light tan powder. (NTP, 1992)
Names & identifiers
- Preferred name
- 2-Amino-6-methoxybenzothiazole
- IUPAC
- 6-methoxy-1,3-benzothiazol-2-amine
- English name
- 2-Amino-6-methoxybenzothiazole
- Molecular formula
- C8H8N2OS
- Molecular weight
- 180.23
Names & synonyms
Show more names
Database identifiers
- CAS
1747-60-0- PubChem CID
- 15630
- DTXSID
DTXSID9024485- ChEMBL
CHEMBL97797- UNII
- LAT2842YVX
- EC Number
- 217-130-0
- Nikkaji
- J37.323K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 76.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 167
Experimental & physicochemical properties
Physical Description
2-amino-6-methoxybenzothiazole is a fine off-white to light tan powder. (NTP, 1992)
Off-white to light tan solid; [CAMEO] Powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 165 · 165-167 °C (lit.)
- Boiling point
- 240 °C · 240°C
- Density
- 1.2425 · 1.2425 (rough estimate)
- refractive index
- 1.569 · 1.5690 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- very slightly in Methanol
- pka
- 1 · pK1: 4.50(+1) (25°C)
- form
- Crystalline Powder
- color
- White to beige
- Water Solubility
- 0.1 g/100 · <0.1 g/100 mL at 21 ºC
- Stability
- Stable, but may be light sensitive. Incompatible with strong oxidizing agents.
- InChI
- InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
- InChIKey
- KZHGPDSVHSDCMX-UHFFFAOYSA-N
- SMILES
- S1C2=CC(OC)=CC=C2N=C1N
- CAS DataBase Reference
- 1747 · 1747-60-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2842 YVX · LAT2842YVX
- EPA Substance Registry System
- 2 · 2-Amino-6-methoxybenzothiazole (1747-60-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-20/21/22
- Safety Statements
- 26 · 26-36
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- RTECS
- 2100000 · DL2100000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- PackingGroup
- III
- HS Code
- 29342080 · 29342080
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 · mouse,LD50,intravenous,140mg/kg (140mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 4.1% (2 of 49) of reports.
Warning
H302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Benzothiazolamine, 6-methoxy-
Status: Active Update: 07-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33192
2-Benzothiazolamine, 6-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
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
- tsca
- TSCA listed
- rtecs
- DL2100000
- ridadr
- 2811
- hs_code
- 29342080
- Toxicity
- mouse,LD50,intravenous,140mg/kg (140mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.
- risk_code
- 22-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
Uses2-Amino-6-methoxybenzothiazole is an intermediate used to prepare novel series of Schiff bases and 4-thiazolidinones. It is also used in the synthesis of 2-cyano-6-methoxybenzothiazole.
Uses2-Amino-6-methoxybenzothiazole was used as building block in the syntheses of novel series of Schiff bases and 4-thiazolidinones. It was used in the synthesis of 2-cyano-6-methoxybenzothiazole, key intermediate for the synthesis of firefly luciferin.
General DescriptionFine off-white to light tan powder.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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