Basic information
- CAS
4430-45-9- Standard SMILES
CCCCCCCCN=C=S- InChIKey
YEZHGQZHWKJPCM-UHFFFAOYSA-N- Molecular formula
- C9H17NS
- Average molar mass
- 171.31 g/mol
- Monoisotopic mass
- 171.10817072
Names & identifiers
- Preferred name
- Octyl isothiocyanate
- IUPAC
- 1-isothiocyanatooctane
- English name
- Octyl isothiocyanate
- Molecular formula
- C9H17NS
- Molecular weight
- 171.3
Names & synonyms
Octyl isothiocyanate4430-45-91-Isothiocyanatooctanen-Octyl isothiocyanate1-octyl isothiocyanateIsothiocyanic acid, octyl ester9I83N3TI03EINECS 224-625-5DTXSID10196120RefChem:167885DTXCID20118611224-625-5
Show more names
OCTYLACRYLATEOctyl isothiocyate, 99%n-Octyl isothiocyanate, 97+%Isothiocyanic acid octyl esterIsothiocyanic Acid n-Octyl Ester
YEZHGQZHWKJPCM-UHFFFAOYSA-NoctylisothiocyanateMFCD00041139octanisothiocyanateOctane, 1-isothiocyanato-n-octylisothiocyanate1-Isothiocyanatooctane #SCHEMBL331051
Database identifiers
- CAS
4430-45-9- PubChem CID
- 78161
- DTXSID
DTXSID10196120- ChEMBL
CHEMBL2285740- UNII
- 9I83N3TI03
- EC Number
- 224-625-5
- Nikkaji
- J102.365I
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 117
Physicochemical properties
- Boiling point
- 125 °C · 125 °C (7 mmHg)
- Density
- 0.88 · 0.88
- refractive index
- 1.49 · 1.49
- Flash point
- 94 °C · 94 °C
- form
- clear liquid
- color
- Colorless to Light yellow
- Specific Gravity
- 0.91 · 0.91
- Water Solubility
- It hydrolyzes in water.
- λmax
- 245 nm · 245nm(Dioxane)(lit.)
- Sensitive
- Moisture Sensitive
- BRN
- 1760783 · 1760783
- InChI
- 1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
- InChIKey
- YEZHGQZHWKJPCM-UHFFFAOYSA-N
- SMILES
- CCCCCCCCN=C=S
- LogP
- 4.7 · 4.700 (est)
- CAS DataBase Reference
- 4430 · 4430-45-9(CAS DataBase Reference)
- FDA UNII
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 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationOctane, 1-isothiocyanato-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 3 (91.1%)
Safety data
- wgk
- WGK 3
- ridadr
- 2810
- hs_code
- 2930.90.9250
- risk_code
- 36/37/38-20/21/22-34-25-20/21
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn,T
- safety_code
- 36/37/39-26-45
- hazard_class
- 8
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
Chemistry & industry
Applications
Uses1-Octyl isothiocyanate can be used to produce 1-(6-methyl-quinolin-2-yl)-3-octyl-thiourea. It is used as intermediates in pharmaceutical industry.
Suppliers46 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [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]
Related reactions
4 records
Compound notes
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