Basic information
- CAS
79560-18-2- Standard SMILES
O=C(O)CCC(c1ccccc1)c1ccc(Cl)c(Cl)c1- InChIKey
ZBLZQVJTLMFDCG-UHFFFAOYSA-N- Molecular formula
- C16H14Cl2O2
- Average molar mass
- 309.2 g/mol
- Monoisotopic mass
- 308.0370851
Names & identifiers
- Preferred name
- 4-(3,4-Dichlorophenyl)-4-phenylbutanoic acid
- IUPAC
- 4-(3,4-dichlorophenyl)-4-phenylbutanoic acid
- English name
- 4-(3,4-Dichlorophenyl)-4-phenylbutyric acid
- Molecular formula
- C16H14Cl2O2
- Molecular weight
- 309.19
Names & synonyms
4-(3,4-Dichlorophenyl)-4-phenylbutanoic acid79560-18-2DTXSID70432657RefChem:287469DTXCID403834854-(3,4-dichlorophenyl)-4-phenyl-butanoic AcidSCHEMBL5321437ZBLZQVJTLMFDCG-UHFFFAOYSA-NMFCD09833046AKOS022173409DS-7298CS-0156512
Show more names
4-(3,4-Dichlorophenyl)-4-phenylbutyric acidBenzenebutanoic acid, 3,4-dichloro-γ-phenyl-
4-(3,4-Dichlorophenyl)-4-phenylbutanoicacidC76543
Database identifiers
- CAS
79560-18-2- PubChem CID
- 9904723
- DTXSID
DTXSID70432657- Nikkaji
- J1.633.041H
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Melting point
- 118 · 118-120 °C(Solv: hexane (110-54-3))
- Boiling point
- 432.2 · 432.2±40.0 °C(Predicted)
- Density
- 1.301 · 1.301±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.61 · 4.61±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses4-(3,4-Dichlorophenyl)-4-phenylbutanoic Acid is a reactant used in the synthesis of (+)(-)-Sertraline (S280000), a selective serotonin reuptake inhibitor. Used as an antidepressant.
Upstream & downstream products
Upstream raw materials
Suppliers18 total
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
上海书亚医药科技有限公司400-685-9117 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
浙江联硕生物科技有限公司18616526224 · [email protected]
郑州艾克姆化工有限公司13303867194 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
Coresyn Pharmatech Co., Ltd.+86-571-86626709 +86-18157142896 · [email protected]
常州英飒医药科技有限公司15151934985 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
山东子易医药有限公司13173053288 · [email protected]
Related reactions
7 records
Compound notes
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