Basic information
- CAS
113028-75-4- Standard SMILES
Fc1ccc(N=C=S)cc1F- InChIKey
SVZKYXSJICYUOH-UHFFFAOYSA-N- Molecular formula
- C7H3F2NS
- Average molar mass
- 171.17 g/mol
- Monoisotopic mass
- 170.99542654
Names & identifiers
- Preferred name
- 3,4-Difluorophenyl Isothiocyanate
- IUPAC
- 1,2-difluoro-4-isothiocyanatobenzene
- English name
- 3,4-Difluorophenyl isothiocyanate
- Molecular formula
- C7H3F2NS
- Molecular weight
- 171.17
Names & synonyms
3,4-Difluorophenyl isothiocyanate113028-75-4DTXSID00374278RefChem:270932DTXCID80325309671-350-51,2-difluoro-4-isothiocyanatobenzene3,4-difluorophenylisothiocyanateBenzene,1,2-difluoro-4-isothiocyanato-MFCD00175109SCHEMBL1170171GEO-02868
Show more names
Tilorone Impurity 33,4-DifluorophenylIsothiocyanate>3,4-Difluorophenylisothiocyanate99%3,4-Difluorophenyl isothiocyanate 99%3,4-DIFLUORO-(ISOTHIOCYANATO)-BENZENEIsothiocyanic Acid 3,4-Difluorophenyl EsterDFNCS (1,2-DIFLUORO-4-ISOTHIOCYANATOBENZENE)Benzene, 1,2-difluoro-4-isothiocyanato- (9CI)
AKOS000212502AC-6377Benzene, 1,2-difluoro-4-isothiocyanato-D44581,2-difluoro-4-isothiocyanato-benzene3,4-difluorobenzenisothiocyanateSCHEMBL30298619ALBB-021416
Database identifiers
- CAS
113028-75-4- PubChem CID
- 2758331
- DTXSID
DTXSID00374278- EC Number
- 671-350-5
- Nikkaji
- J1.470.908H
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Boiling point
- 170 °C · 170°C(lit.)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- refractive index
- 1.597 to · 1.5970 to 1.6010
- form
- liquid
- color
- Yellow
- InChI
- InChI=1S/C7H3F2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
- InChIKey
- SVZKYXSJICYUOH-UHFFFAOYSA-N
- SMILES
- C1(F)=CC=C(N=C=S)C=C1F
- CAS DataBase Reference
- 113028 · 113028-75-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H332-H315-H319-H335
- Precautionary statements
- 501 · P501-P261-P270-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405
- RIDADR
- 2810 · UN 2810 6.1/PG III
- HazardClass
- 6.1 · 6.1
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
Danger
H301+H311+H331 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- ridadr
- UN 2810 6.1/PG III
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302+H332-H315-H319-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)
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers77 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
6 records
Compound notes
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