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Basic information
- CAS
98-91-9- Standard SMILES
O=C(S)c1ccccc1- InChIKey
UIJGNTRUPZPVNG-UHFFFAOYSA-N- Molecular formula
- C7H6OS
- Average molar mass
- 138.19 g/mol
- Monoisotopic mass
- 138.01393581
Names & identifiers
- Preferred name
- Thiobenzoic Acid
- IUPAC
- benzenecarbothioic S-acid
- English name
- Thiobenzoic acid
- Molecular formula
- C7H6OS
- Molecular weight
- 138.19
Names & synonyms
Thiobenzoic acid98-91-9Benzenecarbothioic acidBenzenecarbothioic S-acidMonothiobenzoic acidBENZOIC ACID, THIO-Acido mercaptobenzoicoCCRIS 8913Acido mercaptobenzoico [Italian]GBG5RLO56NEINECS 202-712-9NSC 66502
Show more names
Thiobenzoatebenzothioic O-acidthiobenzatebenzoylthiolthio-benzoicaciThiolbenzoic acidthiobenzoic S-acid
NSC-66502DTXSID3059181RefChem:897760DTXCID6049064202-712-9Benzoyl thiolbenzothioic S-acidMFCD00004852
Database identifiers
- CAS
98-91-9- PubChem CID
- 7414
- DTXSID
DTXSID3059181- ChEMBL
CHEMBL1955873- UNII
- GBG5RLO56N
- EC Number
- 202-712-9
- Nikkaji
- J60.351A
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 18.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 105
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 15 · 15-18 °C (lit.)
- Boiling point
- 122 °C/30 · 122 °C/30 mmHg (lit.)
- Density
- 1.174 g/mL · 1.174 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.605(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Chloroform, Ethyl Acetate
- pka
- 3.61 · 3.61±0.10(Predicted)
- form
- Liquid
- Specific Gravity
- 1.174 · 1.174
- color
- Clear yellow to brown
- Water Solubility
- insoluble
- Sensitive
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
Danger
H290 (18.6%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 14-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/27983
Hazard Classes and CategoriesMet. Corr. 1 (18.6%)
Safety data
- F
- 9-13-23
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH6839000
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29309070
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-28-36-24/25
- Storage Class
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenecarbothioic acid: ACTIVE
Applications
UsesOrganic intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Related reactions
7 records
Compound notes
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