Basic information
- Standard SMILES
Nc1cccc(F)c1- InChIKey
QZVQQUVWFIZUBQ-UHFFFAOYSA-N- Molecular formula
- C6H6FN
- Average molar mass
- 111.12 g/mol
- Monoisotopic mass
- 111.04842741
Overview
3-fluoroaniline is a derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate. It is a fluoroaniline and a primary arylamine.
Names & identifiers
- Preferred name
- 3-Fluoroaniline
- IUPAC
- 3-fluoroaniline
- English name
- 3-Fluoroaniline
- Molecular formula
- C6H6FN
- Molecular weight
- 111.12
Names & synonyms
3-FLUOROANILINE372-19-0m-FluoroanilineBenzenamine, 3-fluoro-3-FluoranilinTLL4X88AZPNSC-10300CHEBI:27873DTXSID10190683RefChem:93943DTXCID50113174206-747-0
Show more names
NSC 10300AKOS 911543-fluoro-anilin
1-Amino-3-fluorobenzene3-FluorobenzenamineAniline, 3-fluoro-Aniline, m-fluoro-3-Fluoro-phenylamine3-fluorophenylaminem-fluorophenylaminem-aminofluorobenzene
Database identifiers
- CAS
372-19-0- PubChem CID
- 9742
- DTXSID
DTXSID10190683- ChEMBL
CHEMBL58888- ChEBI
CHEBI:27873- UNII
- TLL4X88AZP
- EC Number
- 206-747-0
- Nikkaji
- J55.227E
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.9
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.3
Physicochemical properties
- Melting point
- -2 °C · -2°C
- Boiling point
- 186 °C756 · 186 °C756 mm Hg(lit.)
- Density
- 1.156 g/mL · 1.156 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.542(lit.)
- Flash point
- 171 °F · 171 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 8 g/l · 8g/l (calculated)
- form
- Liquid
- pka
- 3.5 · 3.5(at 25℃)
- Specific Gravity
- 1.156 · 1.156
- color
- Clear yellow to brown
- Water Solubility
- insoluble
- BRN
- 1305471 · 1305471
- InChI
- 1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
- InChIKey
- QZVQQUVWFIZUBQ-UHFFFAOYSA-N
- SMILES
- Nc1cccc(F)c1
- CAS DataBase Reference
- 372 · 372-19-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 X88AZP · TLL4X88AZP
- NIST Chemistry Reference
- 3 · Benzenamine, 3-fluoro-(372-19-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319-H335-H412-H227
- Precautionary statements
- 501 · P501-P261-P273-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P403+P235-P405
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 22 · 22-37/38-41-36/38-33-23/24/25
- Safety Statements
- 26 · 26-36/39-37/39-45-36/37-28
- RIDADR
- 2941 · UN 2941 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 1400000 · BY1400000
- Hazard Note
- Toxic/Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29214210 · 29214210
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (11.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Fluoroaniline: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (11.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- BY1400000
- ridadr
- UN 2941 6.1/PG 3
- hs_code
- 29214210
- risk_code
- 22-37/38-41-36/38-33-23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic/Irritant
- safety_code
- 26-36/39-37/39-45-36/37-28
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H301+H311+H331-H315-H319-H335-H412-H227
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P261-P273-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P403+P235-P405
Chemistry & industry
Applications
Uses3-Fluoroaniline is used in the preparation of acetic acid-(3-fluoro-anilide by reacting with acetic acid anhydride. Further, it serves as a reagent in the preparation of radamide analogs as Grp94 inhibitors, which has potential to be antitumor agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
宁波亿诺化学品有限公司86-574-27787657 · [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]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
苏州施亚生物科技有限公司86(512)5235 8471 17715136450 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [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]
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]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [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
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海泽信化工科技有限公司021-60136491 15901897992
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海石洋化工有限公司021-56795766 · [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]
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]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
Additional notes
DefinitionChEBI: A derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate.
Related reactions
422 records
Linked notes
Loading…