Basic information
- CAS
34722-33-3- Standard SMILES
O=C(O)CSCc1cccc(Cl)c1- InChIKey
GYICVPMYXZNAHY-UHFFFAOYSA-N- Molecular formula
- C9H9ClO2S
- Average molar mass
- 216.68 g/mol
- Monoisotopic mass
- 216.0011784
Names & identifiers
- Preferred name
- 2-{[(3-Chlorophenyl)methyl]sulfanyl}acetic acid
- IUPAC
- 2-[(3-chlorophenyl)methylsulfanyl]acetic acid
- English name
- (3-Chlorobenzyl)thio]acetic acid
- Molecular formula
- C9H9ClO2S
- Molecular weight
- 216.68
Names & synonyms
2-{[(3-chlorophenyl)methyl]sulfanyl}acetic acid2-(((3-chlorophenyl)methyl)sulfanyl)acetic acidRefChem:446804976-615-134722-33-32-((3-Chlorobenzyl)thio)acetic acid[(3-chlorobenzyl)thio]acetic acid2-[(3-chlorophenyl)methylsulfanyl]acetic Acid[(3-chlorobenzyl)sulfanyl]acetic acidMFCD02218507{[(3-chlorophenyl)methyl]sulfanyl}acetic acid(3-CHLOROBENZYL)THIO]ACETIC ACID
Show more names
2-[(3-chlorobenzyl)thio]acetic acid2-[(3-chlorophenyl)methylthio]acetic acidAcetic acid, 2-[[(3-chlorophenyl)methyl]thio]-2-[(3-chlorophenyl)methylsulfanyl]ethanoic acid
Cambridge id 6178541SCHEMBL84707683-chlorobenzylmercaptoacetic acidDTXSID70366605GYICVPMYXZNAHY-UHFFFAOYSA-NALBB-0071892-((3-Chlorobenzyl)thio)aceticacidBBL005395
Database identifiers
- CAS
34722-33-3- PubChem CID
- 2115231
- DTXSID
DTXSID70366605- EC Number
- 976-615-1
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 175
Physicochemical properties
- Boiling point
- 356.2 · 356.2±27.0 °C(Predicted)
- Density
- 1.36 · 1.360±0.06 g/cm3(Predicted)
- pka
- 3.73 · 3.73±0.10(Predicted)
- HazardClass
- IRRITANT
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
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers3 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
6 records
Compound notes
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