Basic information
- CAS
2215-77-2- Standard SMILES
O=C(O)c1ccc(Oc2ccccc2)cc1- InChIKey
RYAQFHLUEMJOMF-UHFFFAOYSA-N- Molecular formula
- C13H10O3
- Average molar mass
- 214.22 g/mol
- Monoisotopic mass
- 214.06299418
Overview
4-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is para to the carboxy group.
Names & identifiers
- Preferred name
- 4-Phenoxybenzoic acid
- IUPAC
- 4-phenoxybenzoic acid
- English name
- 4-PHENOXYBENZOIC ACID
- Molecular formula
- C13H10O3
- Molecular weight
- 214.22
Names & synonyms
4-Phenoxybenzoic acid2215-77-2p-Phenoxybenzoic acidBenzoic acid, 4-phenoxy-Diphenyl ether 4-carboxylic acid4-Carboxydiphenyl etherBenzoic acid, p-phenoxy-4-Carboxybiphenyl etherK7YP1JL5BZNSC-246039DTXSID6062258CHEBI:72632
Show more names
4-PhenoxybenzoicNSC 246039RARECHEM AL BO 0319TIMTEC-BB SBB0005424-phenoxy-benzoicaciPhenoxybenzoicacid,4-Ibrutinib Impurity 84LABOTEST-BB LT00454671
4-carboxy biphenylether4CBPERefChem:100323DTXCID7036618218-682-54-Phenoxy-benzoic acidMFCD000025394-PhOC6H4CO2H
Database identifiers
- CAS
2215-77-2- PubChem CID
- 75182
- DTXSID
DTXSID6062258- ChEMBL
CHEMBL107518- ChEBI
CHEBI:72632- UNII
- K7YP1JL5BZ
- EC Number
- 218-682-5
- Nikkaji
- J80.430D
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 225
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 163 · 163-165 °C (lit.)
- Boiling point
- 314.35 °C · 314.35°C (rough estimate)
- Density
- 1.1956 · 1.1956 (rough estimate)
- refractive index
- 1.509 · 1.5090 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Very faint turbidity in hot methanol.
- form
- Crystalline Powder
- pka
- 4.57 · 4.57(at 25℃)
- color
- White to slightly yellow
- Sensitive
- Air Sensitive
- BRN
- 2212463 · 2212463
- InChI
- 1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)
- InChIKey
- RYAQFHLUEMJOMF-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(Oc2ccccc2)cc1
- CAS DataBase Reference
- 2215 · 2215-77-2(CAS DataBase Reference)
- FDA UNII
- 7 YP1JL5BZ · K7YP1JL5BZ
- NIST Chemistry Reference
- 4 · Benzoic acid, 4-phenoxy-(2215-77-2)
- EPA Substance Registry System
- 4 · Benzoic acid, 4-phenoxy- (2215-77-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- 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 · 26-37/39-36/37/39-36
- WGK Germany
- 3 · 3
- RTECS
- 6293620 · DH6293620
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29189900 · 29189900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 10 · TDLo ivn-rat: 10,711 mg/kg BIPBU* 25,686,2002
- REACH Registrations
- Active
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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 27-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31809
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH6293620
- hs_code
- 29189900
- Toxicity
- TDLo ivn-rat: 10,711 mg/kg BIPBU* 25,686,2002
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36/37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-phenoxy-: ACTIVE
Applications
Uses4-Phenoxybenzoic acid can block DNA binding of the human papillomarvirus (HPV) E2 protein. It is employed as an intermediate of Sitafloxacin, which is a fluoroquinolone antibiotic that shows promise in the treatment of Buruli ulcer.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
石家庄苏瑞化工有限公司15833970389 15833970389 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
浦拉司科技（上海）有限责任公司21-58661250 18217085189 · [email protected]
安庆奇创药业有限公司18061456370
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海星酶生物科技有限公司18112588827
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
上海升华医药科技有限公司021-50793966 18917198199
安徽海康药业有限责任公司86-0556-5800026 17709662922 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
武汉凯美克化学科技有限公司027-87342388 18086026008 · [email protected]
越林试剂021-62960152 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
上海灏云化工科技有限公司021-68367562 · [email protected]
Chempioneer Limited+86-398-3831668 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海高朗化工科技有限公司021-57340939 18017297327;18916191449 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
常州市卓燊医药化工材料有限公司519-519-85286950 13338194135 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
天津安浩生物科技有限公司[email protected]
常州天瑞医药科技有限公司0519-85386832 13382812559 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
北京欣赛维化学科技有限公司010-56218822 13717722232 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
Additional notes
DefinitionChEBI: A phenoxybenzoic acid in which the phenoxy group is para to the carboxy group.
Related reactions
64 records
Compound notes
Loading…