Basic information
- CAS
6310-27-6- Standard SMILES
O=C(O)CCSc1ccc(Cl)cc1- InChIKey
JGJULSJGGIMHBK-UHFFFAOYSA-N- Molecular formula
- C9H9ClO2S
- Average molar mass
- 216.68 g/mol
- Monoisotopic mass
- 216.0011784
Names & identifiers
- Preferred name
- 3-[(4-Chlorophenyl)sulfanyl]propanoic acid
- IUPAC
- 3-(4-chlorophenyl)sulfanylpropanoic acid
- English name
- 3-[(4-CHLOROPHENYL)SULFANYL]PROPANOIC ACID
- Molecular formula
- C9H9ClO2S
- Molecular weight
- 216.68
Names & synonyms
3-[(4-Chlorophenyl)sulfanyl]propanoic acidDTXSID702853673-((4-chlorophenyl)sulfanyl)propanoic acidRefChem:496497DTXCID90236518872-701-76310-27-63-[(4-chlorophenyl)thio]propanoic acid3-((4-chlorophenyl)thio)propanoic acid3-(4-chlorophenyl)sulfanylpropanoic acidpropanoic acid, 3-[(4-chlorophenyl)thio]-3-[(4-CHLOROPHENYL)SULFANYL]PROPANOICACID
Show more names
9N-320SRARECHEM AL BO 15303-[(4-chlorophenyl)thio]propionic acid3-(4-Chloro-phenylsulfanyl)-propionic acid
MFCD026363033-(4-chlorophenylthio)propanoic acid3-[p-Chlorophenylmercapto]propionic acidEnamine_001884Cambridge id 6215246SCHEMBL27191704JGJULSJGGIMHBK-UHFFFAOYSA-NHMS1399F14
Database identifiers
- CAS
6310-27-6- PubChem CID
- 237756
- DTXSID
DTXSID70285367- EC Number
- 872-701-7
Properties
Computed structural properties
- XLogP
- 2.6
- 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
- 167
Physicochemical properties
- Melting point
- 87 · 87-90°C
- Boiling point
- 371.7 · 371.7±27.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 4.25 · 4.25±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H319-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- 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
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)
Aggregated GHS information provided per 2 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 CategoriesAcute Tox. 3 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H335-H302-H319-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers11 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
重庆卡兰医药有限公司[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
江苏新素新材料有限公司0512-66387919 15251950002 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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