7-Chloro-2-mercaptobenzoxazole
Basic information
- CAS
51793-93-2- Standard SMILES
S=c1[nH]c2cccc(Cl)c2o1- InChIKey
XXRDNTGJMQMSLW-UHFFFAOYSA-N- Molecular formula
- C7H4ClNOS
- Average molar mass
- 185.63 g/mol
- Monoisotopic mass
- 184.9702126
Names & identifiers
- Preferred name
- 7-Chloro-2-mercaptobenzoxazole
- IUPAC
- 7-chloro-3H-1,3-benzoxazole-2-thione
- English name
- 7-Chloro-2-mercaptobenzoxazole 97
- Molecular formula
- C7H4ClNOS
- Molecular weight
- 185.63
Names & synonyms
7-Chloro-2-mercaptobenzoxazoleDTXSID20403433RefChem:546092DTXCID50354287623-525-251793-93-27-chloro-1,3-benzoxazole-2-thiol7-CHLOROBENZO[D]OXAZOLE-2-THIOL7-Chlorobenzo[d]oxazole-2(3H)-thione7-chloro-3H-1,3-benzoxazole-2-thione7-Chlorobenzoxazole-2(3H)-thioneNSC77358
Show more names
7-Chloro-2-mercaptobenzoxazole 972(3H)-Benzoxazolethione, 7-chloro-
MFCD08282770NSC-77358CHEMBL4858265AC6282BDBM505709042-BENZOXAZOLETHIOL, 7-CHLORO-AKOS005174756AKOS006280996
Database identifiers
- CAS
51793-93-2- PubChem CID
- 4452239
- DTXSID
DTXSID20403433- ChEMBL
CHEMBL4858265- UNII
- FU7WP9ALY3
- EC Number
- 623-525-2
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Melting point
- 252 · 252-256 °C (lit.)
- storage temp.
- Store at room temperature
- Appearance
- Light yellow to brown Solid
- InChI
- 1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)10-7(11)9-5/h1-3H,(H,9,11)
- InChIKey
- XXRDNTGJMQMSLW-UHFFFAOYSA-N
- SMILES
- Sc1nc2cccc(Cl)c2o1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses7-Chloro-2-mercaptobenzoxazole is also known as 7-chloro-3H-1,3-benzoxazole-2-thione [IUPAC name]. It can be synthesized by employing 6-chloro-2-aminophenol (an o-aminophenol) as a starting reagent.
General Description7-Chloro-2-mercaptobenzoxazole is also known as 7-chloro-3H-1,3-benzoxazole-2-thione [IUPAC name]. It can be synthesized by employing 6-chloro-2-aminophenol (an o-aminophenol) as a starting reagent.
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Compound notes
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