Basic information
- CAS
451-02-5- Standard SMILES
CCOC(=O)c1cccc(F)c1- InChIKey
SMMIKBXLEWTSJD-UHFFFAOYSA-N- Molecular formula
- C9H9FO2
- Average molar mass
- 168.16 g/mol
- Monoisotopic mass
- 168.05865769
Names & identifiers
- Preferred name
- Benzoic acid, 3-fluoro-, ethyl ester
- IUPAC
- ethyl 3-fluorobenzoate
- English name
- Ethyl 3-fluorobenzoate
- Molecular formula
- C9H9FO2
- Molecular weight
- 168.16
Names & synonyms
Ethyl 3-fluorobenzoate451-02-5Ethyl m-fluorobenzoateBenzoic acid, 3-fluoro-, ethyl esterEINECS 207-191-1DTXSID6060004RefChem:565797DTXCID1040374207-191-13-Fluorobenzoic Acid Ethyl EsterMFCD000003363-Fluoro-benzoic acid ethyl ester
Show more names
RARECHEM AL BI 0054ETHYL 3-FLUOROBENZOAEthyl3-Fluorobenzoate>Ethyl3-fluorobenzoate98%Ethyl 3-fluorobenzoate 98%3-Fluorobenzoic acid ethylEthyl 3-fluorobenzoic acid3-fluoro-benzoicaciethylester
Benzoic acid, m-fluoro-, ethyl esterSCHEMBL6419033-Fluor-benzoesaure-athylesterEthyl 3-fluorobenzoate, 98%SCHEMBL3149483SCHEMBL6784218SCHEMBL6960375SCHEMBL9187932
Database identifiers
- CAS
451-02-5- PubChem CID
- 67975
- DTXSID
DTXSID6060004- EC Number
- 207-191-1
- Nikkaji
- J47.828H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Melting point
- 82 °C · 82°C
- Boiling point
- 94 · 94-95 °C/16 mmHg (lit.)
- Density
- 1.136 g/mL · 1.136 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.485(lit.)
- Flash point
- 180 °F · 180 °F
- storage temp.
- Store at room temperature
- form
- clear liquid
- Specific Gravity
- 1.136 · 1.136
- color
- Colorless to Almost colorless
- BRN
- 2045876 · 2045876
- InChI
- 1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
- InChIKey
- SMMIKBXLEWTSJD-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cccc(F)c1
- CAS DataBase Reference
- 451 · 451-02-5(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · Benzoic acid, 3-fluoro-, ethyl ester (451-02-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501 · P210e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- F
- Safety Statements
- 24 · 24/25-25-24
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- FLAMMABLE
- HS Code
- 29163990 · 29163990
- Storage Class
- 10 · 10 - Combustible liquids
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
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- F
- safety_code
- 24/25-25-24
- hazard_class
- FLAMMABLE
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-fluoro-, ethyl ester: INACTIVE
Applications
UsesEthyl 3-fluorobenzoate has been used in the synthesis of [2-(3-fluorophenyl)allyl]trimethylsilane.
Upstream & downstream products
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
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]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
山东普创医药科技有限公司18953403321 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海淖沁生物科技有限公司400-1125320 13774248860 · [email protected]
安徽合诺生物科技有限公司0555-2761852
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
Jinan Liheng Biotechnology Co., Ltd.15865262812 · [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]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
北京伊诺凯科技有限公司15652467323 · [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]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
阳谷荣科商贸有限公司15863541132 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海波以尔化工有限公司021-50182298 021-50180596 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
常州汉能生物科技有限公司13915872857 · [email protected]
上海再启生物技术有限公司021-54824098, 021-37212705 021-37212706, 13391256916 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
Related reactions
16 records
Compound notes
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