Basic information
- CAS
1137-42-4- Standard SMILES
O=C(c1ccccc1)c1ccc(O)cc1- InChIKey
NPFYZDNDJHZQKY-UHFFFAOYSA-N- Molecular formula
- C13H10O2
- Average molar mass
- 198.22 g/mol
- Monoisotopic mass
- 198.06807956
Overview
4-Hydroxybenzophenone is a member of benzophenones.
Names & identifiers
- Preferred name
- 4-Hydroxybenzophenone
- IUPAC
- (4-hydroxyphenyl)-phenylmethanone
- English name
- 4-Hydroxybenzophenone
- Molecular formula
- C13H10O2
- Molecular weight
- 198.22
Names & synonyms
4-Hydroxybenzophenone1137-42-4p-BenzoylphenolMethanone, (4-hydroxyphenyl)phenyl-P-HYDROXYBENZOPHENONE(4-Hydroxyphenyl)phenylmethanoneDTXSID5036684(4-hydroxyphenyl)-phenyl-methanone04R2LWS0MSNSC-1887DTXCID3016684para-hydroxybenzophenone
Show more names
POB(4-hydroxyphenyl)phenyl-methanon4-Hydroxydiphenylketone4',2,4-trimethoxy benzophenoneNSC 1887ENCL-001benzoylphenolOspemifene INT
RefChem:99276214-507-14-Benzoylphenol(4-Hydroxyphenyl)(phenyl)methanoneBenzophenone, 4-hydroxy-4-HYDROXY-BENZOPHENONE(4-hydroxyphenyl)-phenylmethanone4'-Hydroxybenzophenone
Database identifiers
- CAS
1137-42-4- PubChem CID
- 14347
- DTXSID
DTXSID5036684- ChEMBL
CHEMBL194487- ChEBI
CHEBI:34421- UNII
- 04R2LWS0MS
- EC Number
- 214-507-1
- Nikkaji
- J94.835G
Properties
Computed structural properties
- XLogP
- 3.1
- 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
- 211
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 132 · 132-135 °C(lit.)
- Boiling point
- 260 · 260-262°C 42mm
- Density
- 1.1184 · 1.1184 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 20℃
- refractive index
- 1.5954 · 1.5954 (estimate)
- Flash point
- 260 · 260-262°C/24mm
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Powder
- pka
- 8.14 · 8.14±0.13(Predicted)
- color
- White to beige to brown
- Water Solubility
- Insoluble in water.
- BRN
- 777776 · 777776
- InChI
- 1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H
- InChIKey
- NPFYZDNDJHZQKY-UHFFFAOYSA-N
- SMILES
- Oc1ccc(cc1)C(=O)c2ccccc2
- LogP
- 1.6 at · 1.6 at 35℃
- CAS DataBase Reference
- 1137 · 1137-42-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 R2LWS0MS · 04R2LWS0MS
- NIST Chemistry Reference
- Methanone, (4-hydroxyphenyl)phenyl-(1137-42-4)
- EPA Substance Registry System
- Methanone, (4-hydroxyphenyl)phenyl- (1137-42-4)
- UNSPSC Code
- 12352115 · 12352115
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 373 · H373-H412
- Precautionary statements
- 260 · P260-P273-P314-P501
- target organs
- Liver,Kidney
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37-24/25-36
- WGK Germany
- 2 · 2
- RTECS
- 4959775 · PC4959775
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29145000 · 29145000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 3 STOT · Aquatic Chronic 3STOT RE 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 4.7% (9 of 191) of reports.
Warning
H315 (29.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P273, 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 191 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Methanone, (4-hydroxyphenyl)phenyl-
Status: Active Update: 09-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/28385
Methanone, (4-hydroxyphenyl)phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (29.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- PC4959775
- hs_code
- 29145000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37-24/25-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Liver,Kidney
- Hazard statements
- H373-H412
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 3STOT RE 2
- Precautionary statements
- P260-P273-P314-P501
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-Hydroxybenzophenone has known human metabolites that include (2S,3S,4S,5R)-6-(4-Benzoylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
Uses & manufacturing
General Manufacturing InformationMethanone, (4-hydroxyphenyl)phenyl-: ACTIVE
Applications
Uses4-Hydroxybenzophenone is used in the field of organic synthesis. It is used as pharmaceutical intermediate of clomifene citrate.
UsesMetabolite of benzophenone.
Preparation methods
PreparationPreparation by condensation of benzotrichloride, with phenol in the presence of aluminium chloride in carbon disulfide at 0° (90%) or in the presence of zinc oxide in a water bath; with p-bromophenol in 30% sodium hydroxide solution at 80–85° (81%). There is substitution of the bromine atom by the benzoyl group.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: 4-Hydroxybenzophenone is a member of benzophenones.
Related reactions
162 records
Compound notes
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