4-Phenylbenzoyl chloride
Basic information
- CAS
14002-51-8- Standard SMILES
O=C(Cl)c1ccc(-c2ccccc2)cc1- InChIKey
JPVUWCPKMYXOKW-UHFFFAOYSA-N- Molecular formula
- C13H9ClO
- Average molar mass
- 216.66 g/mol
- Monoisotopic mass
- 216.03419259
Names & identifiers
- Preferred name
- 4-Phenylbenzoyl chloride
- IUPAC
- 4-phenylbenzoyl chloride
- English name
- 4-Biphenylcarbonyl chloride
- Molecular formula
- C13H9ClO
- Molecular weight
- 216.66
Names & synonyms
4-Phenylbenzoyl chloride4-Biphenylcarbonyl chloridep-Phenylbenzoyl chloride[1,1'-Biphenyl]-4-carbonyl chloride(1,1'-Biphenyl)-4-carbonyl chlorideUNII-6QS928042DEINECS 237-804-86QS928042DDTXSID5065693JPVUWCPKMYXOKW-UHFFFAOYSA-Diphenyl-4-carboxylic acid chlorideBIPHENYLCARBONYLCHLORIDE, 4-
Show more names
Biphenyl-4-formyl Chloro4-PhenylbenzoylChloride>Biphenyl-4-formyl chlorideBisphenyl-4-carbonychlorideBiphenyl-4-carboxyl chlorideBiphenyl-4-carbonylchloride98%
RefChem:100363DTXCID6034550InChI=1/C13H9ClO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9HJPVUWCPKMYXOKW-UHFFFAOYSA-N14002-51-8Biphenyl-4-carbonyl chlorideMFCD000006924-phenyl benzoyl chloride
Database identifiers
- CAS
14002-51-8- PubChem CID
- 84151
- DTXSID
DTXSID5065693- UNII
- 6QS928042D
- EC Number
- 237-804-8
- Nikkaji
- J105.342F
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Melting point
- 110 · 110-112 °C (lit.)
- Boiling point
- 160 °C · 160 °C / 2mmHg
- Density
- 1.1459 · 1.1459 (rough estimate)
- refractive index
- 1.526 · 1.5260 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Fine Crystalline Powder
- color
- White to yellow
- Water Solubility
- HYDROLYSIS
- Sensitive
- Moisture Sensitive/Lachrymatory
- BRN
- 472842 · 472842
- InChI
- 1S/C13H9ClO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
- InChIKey
- JPVUWCPKMYXOKW-UHFFFAOYSA-N
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
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 03-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24575
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 21-10
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29163990
- risk_code
- 14-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive/Lachrymatory/Moisture Sensitive
- safety_code
- 26-36/37/39-43-45-25
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
Chemistry & industry
Uses & manufacturing
General Manufacturing Information[1,1'-Biphenyl]-4-carbonyl chloride: INACTIVE
Applications
UsesBiphenyl-4-carbonyl chloride was used in the preparation of a novel thiourea compound, N-(6-methyl pyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide. It was also used in the preparation of 5-CF3-oxazole analog, 2-{4-[2-(2-biphenyl-4-yl-5-trifluoromethyl-oxazol-4-yl)-ethoxy]-phenoxy}-2-methyl-propionic acid.
Upstream & downstream products
Upstream raw materials
Related reactions
305 records
Compound notes
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