Basic information
- Standard SMILES
Fc1cccc(N=C=S)c1- InChIKey
HDBACITVPQEAGG-UHFFFAOYSA-N- Molecular formula
- C7H4FNS
- Average molar mass
- 153.18 g/mol
- Monoisotopic mass
- 153.00484835
Names & identifiers
- Preferred name
- 3-Fluorophenyl isothiocyanate
- IUPAC
- 1-fluoro-3-isothiocyanatobenzene
- English name
- 3-Fluorophenyl isothiocyanate
- Molecular formula
- C7H4FNS
- Molecular weight
- 153.18
Names & synonyms
3-Fluorophenyl isothiocyanateBenzene, 1-fluoro-3-isothiocyanato-EINECS 206-967-7NSC 78432BRN 2081172DTXSID50599553-12-00-01276 (Beilstein Handbook Reference)RefChem:93967DTXCID1039761206-967-7HDBACITVPQEAGG-UHFFFAOYSA-N404-72-8
Show more names
WLN: SCNR CFm-Fluorophenyl isothiocyanat3-Fluorphenyl isothiocyanate3-Fluoro-3-isothiocyanato-ben3-FluorophenylIsothiocyanate>1-fluoro-3-isothiocyanato-benzen3-Fluorophenyl isothiocyate, 98%
1-Fluoro-3-isothiocyanatobenzenem-Fluorophenyl isothiocyanateIsothiocyanic Acid 3-Fluorophenyl EsterMFCD00004804ISOTHIOCYANIC ACID, m-FLUOROPHENYL ESTER3-fluorobenzenisothiocyanate3-fluorophenylisothiocyanateTIMTEC-BB SBB006700
Database identifiers
- CAS
404-72-8- PubChem CID
- 9834
- DTXSID
DTXSID5059955- EC Number
- 206-967-7
- Nikkaji
- J1.528H
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Boiling point
- 227 °C · 227 °C(lit.)
- Density
- 1.27 g/mL · 1.27 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.62(lit.)
- Flash point
- 185 °F · 185 °F
- storage temp.
- 0 · 0-6°C
- form
- clear liquid
- Specific Gravity
- 1.27 · 1.270
- color
- Light yellow to Yellow to Orange
- Sensitive
- Moisture Sensitive
- BRN
- 2081172 · 2081172
- InChI
- 1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
- InChIKey
- HDBACITVPQEAGG-UHFFFAOYSA-N
- SMILES
- Fc1cccc(c1)N=C=S
- CAS DataBase Reference
- 404 · 404-72-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 3 · 3-Fluorophenyl isothiocyanate (404-72-8)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H314-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,T,Xi,Xn
- Risk Statements
- 20 · 20/21/22-34-36/37-36/37/38
- Safety Statements
- 26 · 26-27-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 8750000 · NX8750000
- Hazard Note
- Toxic/Irritant
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 2930909899 · 2930909899
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Corr. 1BSTOT 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
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.7%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NX8750000
- ridadr
- UN 3265 8/PG 2
- hs_code
- 2930909899
- risk_code
- 20/21/22-34-36/37-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C,T,Xi,Xn
- hazard_note
- Toxic/Irritant
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H314-H335
- 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 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Corr. 1BSTOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-fluoro-3-isothiocyanato-: INACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
上海策嵘生物科技有限公司[email protected]
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上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
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广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
TCI AMERICA800-4238616 · [email protected]
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TCI Europe320-37350700 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
越林试剂021-62960152 · [email protected]
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盐城奥科联合医药科技有限公司0515-89701588 13770166955 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
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普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
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上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [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]
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南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
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上海策嵘生物科技有限公司（定制合成实验室）13062833949 · [email protected]
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