Basic information
- CAS
4889-70-7- Standard SMILES
O=C(O)c1ccccc1Cc1ccc(Cl)cc1- InChIKey
GSOKCVIYGKIMJK-UHFFFAOYSA-N- Molecular formula
- C14H11ClO2
- Average molar mass
- 246.69 g/mol
- Monoisotopic mass
- 246.0447573
Names & identifiers
- Preferred name
- 2-[(4-Chlorophenyl)methyl]benzoic acid
- IUPAC
- 2-[(4-chlorophenyl)methyl]benzoic acid
- English name
- 2-[(4-chlorophenyl)methyl]benzoic acid
- Molecular formula
- C14H11ClO2
- Molecular weight
- 246.69
Names & synonyms
2-[(4-chlorophenyl)methyl]benzoic acid4889-70-72-((4-Chlorophenyl)methyl)benzoic acidEINECS 225-510-2DTXSID60197627RefChem:83721DTXCID20120118225-510-22-(4-chlorobenzyl)benzoic acidCHEMBL862172-(4-Chloro-benzyl)-benzoic acidN4NJJ7RL98
Show more names
2-(4-chlorobenzyl)benzoic acid(SALTDATA: FREE)
Oprea1_746337SCHEMBL4905340GSOKCVIYGKIMJK-UHFFFAOYSA-NBDBM50145818AKOS022184386Benzoic acid, 2-[(4-chlorophenyl)methyl]-NS00031836SR-01000391837
Database identifiers
- CAS
4889-70-7- PubChem CID
- 78602
- DTXSID
DTXSID60197627- ChEMBL
CHEMBL86217- UNII
- N4NJJ7RL98
- EC Number
- 225-510-2
- Nikkaji
- J262.515F
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Melting point
- 132 °C · 132 °C
- Boiling point
- 391.4 · 391.4±22.0 °C(Predicted)
- Density
- 1.276 · 1.276±0.06 g/cm3(Predicted)
- pka
- 4 · 4.00±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-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
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers6 total
Xuzhou B&C Chemical Technology Co., Ltd+86-400-0516-021 +86-15190678838 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
徐州博康化学科技股份有限公司051686297676 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
1 records
Compound notes
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