Basic information
- Standard SMILES
Cc1cccc2sc(N)nc12- InChIKey
GRIATXVEXOFBGO-UHFFFAOYSA-N- Molecular formula
- C8H8N2S
- Average molar mass
- 164.23 g/mol
- Monoisotopic mass
- 164.04081926
Overview
2-amino-4-methylbenzothiazole is a white powder. (NTP, 1992)
Names & identifiers
- Preferred name
- 2-Amino-4-methylbenzothiazole
- IUPAC
- 4-methyl-1,3-benzothiazol-2-amine
- English name
- 2-Amino-4-methylbenzothiazole
- Molecular formula
- C8H8N2S
- Molecular weight
- 164.23
Names & synonyms
Show more names
Database identifiers
- CAS
1477-42-5- PubChem CID
- 15132
- DTXSID
DTXSID9024487- ChEMBL
CHEMBL1343355- UNII
- 45V5F1B9Z8
- EC Number
- 216-028-3
- Nikkaji
- J24.676J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
Physical Description
2-amino-4-methylbenzothiazole is a white powder. (NTP, 1992)
Dry Powder
Physicochemical properties
- Melting point
- 137 · 137-139 °C (lit.)
- Boiling point
- 322 · 322.0±35.0 °C(Predicted)
- Density
- 1.1724 · 1.1724 (rough estimate)
- vapor pressure
- 0.053 Pa · 0.053Pa at 25℃
- refractive index
- 1.57 · 1.5700 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Solid:particulate/powder
- pka
- 1 · pK1: 4.7(+1) (25°C)
- color
- White to Light yellow
- Water Solubility
- 0.1 g/100 · <0.1 g/100 mL at 24 ºC
- Sensitive
- Moisture Sensitive
- BRN
- 129346 · 129346
- InChI
- 1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10)
- InChIKey
- GRIATXVEXOFBGO-UHFFFAOYSA-N
- SMILES
- Cc1cccc2sc(N)nc12
- LogP
- 0.981 · 0.981-1.65 at 25℃ and pH7.2
- CAS DataBase Reference
- 1477 · 1477-42-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 45 V5F1B9Z8 · 45V5F1B9Z8
- NIST Chemistry Reference
- 2 · 2-Benzothiazolamine, 4-methyl-(1477-42-5)
- EPA Substance Registry System
- 2 · 2-Amino-4-methylbenzothiazole (1477-42-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312+P330-P501-P301+P312a-P330-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 26 · 26-28-36/37/39-24/25
- WGK Germany
- 3 · 3
- RTECS
- 2275000 · DL2275000
- TSCA
- TSCA listed
- HS Code
- 29342000 · 29342000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 75 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
2-Benzothiazolamine, 4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Benzothiazolamine, 4-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 06-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24545
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
- tsca
- TSCA listed
- rtecs
- DL2275000
- hs_code
- 29342000
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-28-36/37/39-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312+P330-P501-P301+P312a-P330-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
2-Benzothiazolamine, 4-methyl-: ACTIVE
Applications
Uses2-Amino-4-methylbenzothiazole was used in the synthesis of N-(4-methyl-1,3-benzothiazol-yl)-N-[(1,4,5,8-tetramethoxy-2-napthyl)methylidene]amine and Schiff′s base via condensation with 2-acetonaphthone.
General DescriptionWhite powder.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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