Basic information
- CAS
1123-93-9- Standard SMILES
Nc1ccc2scnc2c1- InChIKey
UJZYHMZRXGNDFB-UHFFFAOYSA-N- Molecular formula
- C7H6N2S
- Average molar mass
- 150.2 g/mol
- Monoisotopic mass
- 150.02516937
Names & identifiers
- Preferred name
- Benzothiazol-5-amine
- IUPAC
- 1,3-benzothiazol-5-amine
- English name
- 1,3-Benzothiazol-5-amine
- Molecular formula
- C7H6N2S
- Molecular weight
- 150.2
Names & synonyms
Show more names
Database identifiers
- CAS
1123-93-9- PubChem CID
- 70749
- DTXSID
DTXSID00149988- EC Number
- 214-381-8
- Nikkaji
- J80.172K
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Physicochemical properties
- Melting point
- 55 °C · 55 °C
- Boiling point
- 323.1 · 323.1±15.0 °C(Predicted)
- Density
- 1.383 · 1.383
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- powder
- pka
- 2.44 · 2.44±0.10(Predicted)
- color
- Yellow
- Water Solubility
- Sparingly soluble in water.(0.26 g/L) (25°C),
- InChI
- InChI=1S/C7H6N2S/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H,8H2
- InChIKey
- UJZYHMZRXGNDFB-UHFFFAOYSA-N
- SMILES
- S1C2=CC=C(N)C=C2N=C1
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301-H311-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P301+P310a-P305+P351+P338-P405-P501a
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38-36-22
- Safety Statements
- 22 · 22-26-36/37/39
- RIDADR
- 2811 · 2811
- Hazard Note
- Harmful
- TSCA
- Yes
- HazardClass
- IRRITANT
- HS Code
- 2934208090 · 2934208090
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (10%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (70%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (90%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (80%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety data
- tsca
- Yes
- ridadr
- 2811
- hs_code
- 2934208090
- risk_code
- 20/21/22-36/37/38-36-22
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 22-26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H301-H311-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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