Basic information
- Standard SMILES
O=C(c1ccccc1)c1cccc(O)c1- InChIKey
SHULEACXTONYPS-UHFFFAOYSA-N- Molecular formula
- C13H10O2
- Average molar mass
- 198.22 g/mol
- Monoisotopic mass
- 198.06807956
Names & identifiers
- Preferred name
- 3-Hydroxybenzophenone
- IUPAC
- (3-hydroxyphenyl)-phenylmethanone
- English name
- 3-Hydroxybenzophenone
- Molecular formula
- C13H10O2
- Molecular weight
- 198.22
Names & synonyms
3-Hydroxybenzophenone13020-57-0m-HydroxybenzophenoneDTXSID4047880EINECS 235-879-1DTXCID0027856O6874J5528RefChem:502530235-879-1(3-Hydroxyphenyl)(phenyl)methanoneMethanone, (3-hydroxyphenyl)phenyl-(3-hydroxyphenyl)-phenylmethanone
Show more names
M-BENZOYL PHENOL3-Hydroxybenzophenone,99%
MFCD000022973-HYDROXY-BENZOPHENONECHEMBL107103(3-Hydroxy-phenyl)-phenyl-methanoneBDBM50060997(3-Hydroxyphenyl)(phenyl)methanone #CS-W005941H1518
Database identifiers
- CAS
13020-57-0- PubChem CID
- 83050
- DTXSID
DTXSID4047880- ChEMBL
CHEMBL107103- UNII
- O6874J5528
- EC Number
- 235-879-1
- Nikkaji
- J307.507I
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 219
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 113 · 113-115 °C (lit.)
- Boiling point
- 295.53 °C · 295.53°C (rough estimate)
- Density
- 1.1184 · 1.1184 (rough estimate)
- refractive index
- 1.5954 · 1.5954 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Soluble in Chloroform, DCM. Ethyl Acetate.
- pka
- 9.18 · 9.18±0.10(Predicted)
- form
- Solid
- color
- White
- λmax
- 315 nm · 315nm(EtOH)(lit.)
- InChI
- 1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H
- InChIKey
- SHULEACXTONYPS-UHFFFAOYSA-N
- SMILES
- Oc1cccc(c1)C(=O)c2ccccc2
- CAS DataBase Reference
- 13020 · 13020-57-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6874 J5528 · O6874J5528
- NIST Chemistry Reference
- M-hydroxybenzophenone(13020-57-0)
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39-36
- WGK Germany
- 3 · 3
- RTECS
- 4959730 · PC4959730
- HazardClass
- IRRITANT
- HS Code
- 29145090 · 29145090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- PC4959730
- hs_code
- 29145090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Hydroxybenzophenone is a benzophenone metabolite with potential estrogenic and anti-androgenic activity. is a more attractive hydrogen bonding co-material for MCPBA, as the 3-hydroxyl group is unable to form an intramolecular hydrogen bond. It is commonly used as a radical and cationic photo initiators.
Preparation methods
PreparationPreparation by aromatization of 5-benzoyl-2- cyclohexenone, in the presence of 10% Pd/C in refluxing xylene for 6 h (60%) in the presence of lithium bromide and cupric bromide in refluxing acetonitrile for 1 h (75%).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
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Related reactions
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