Basic information
- CAS
4650-60-6- Standard SMILES
S=C=NCc1ccco1- InChIKey
ICXYINJACKJQQV-UHFFFAOYSA-N- Molecular formula
- C6H5NOS
- Average molar mass
- 139.18 g/mol
- Monoisotopic mass
- 139.00918478
Names & identifiers
- Preferred name
- 2-(Isothiocyanatomethyl)furan
- IUPAC
- 2-(isothiocyanatomethyl)furan
- English name
- 2-Furfuryl isothiocyanate
- Molecular formula
- C6H5NOS
- Molecular weight
- 139.18
Names & synonyms
2-(Isothiocyanatomethyl)furan2-Furfuryl isothiocyanateDTXSID90963599EINECS 225-079-0RefChem:461144DTXCID801391343225-079-04650-60-6Furfuryl isothiocyanateFuran, 2-(isothiocyanatomethyl)-2-furylmethyl isothiocyanate2-isothiocyanatomethyl-furan
Show more names
Furfurylisothiocyanate,97%2-isothiocyanato-2-methyl-3H-furan2-Furylmethyl isothiocyanate, 95+%
MFCD000141122-furylmethanisothiocyanate2-furanylmethyl isothiocyanatefurfurylisothiocyanatefurylmethylisothiocyanateSCHEMBL8353832-(Isothiocyanatomethyl)furan #HMS1782B20
Database identifiers
- CAS
4650-60-6- PubChem CID
- 78380
- DTXSID
DTXSID90963599- EC Number
- 225-079-0
- Nikkaji
- J297.865B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 131
Physicochemical properties
- Boiling point
- 64 °C · 64 °C
- Density
- 1.39 · 1.39
- refractive index
- 1.5655 · 1.5655
- Flash point
- 64 · 64-68°C/2mm
- form
- liquid
- Specific Gravity
- 1.39 · 1.39
- color
- Yellow
- Sensitive
- Moisture Sensitive
- BRN
- 1281561 · 1281561
- InChI
- 1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2
- InChIKey
- ICXYINJACKJQQV-UHFFFAOYSA-N
- SMILES
- S=C=NCc1ccco1
- CAS DataBase Reference
- 4650 · 4650-60-6(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H314-H317
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
H302+H312+H332 (86.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P264, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- wgk
- WGK 3
- ridadr
- 2810
- hs_code
- 2932190090
- risk_code
- 23/24/25-43-34-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H302+H312+H332-H314-H317
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1BSkin Sens. 1
Chemistry & industry
Suppliers25 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
Related reactions
18 records
Compound notes
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