Basic information
- Standard SMILES
CCCN=C=S- InChIKey
KKASGUHLXWAKEZ-UHFFFAOYSA-N- Molecular formula
- C4H7NS
- Average molar mass
- 101.17 g/mol
- Monoisotopic mass
- 101.02992022
Names & identifiers
- Preferred name
- Propyl Isothiocyanate
- IUPAC
- 1-isothiocyanatopropane
- English name
- PROPYL ISOTHIOCYANATE
- Molecular formula
- C4H7NS
- Molecular weight
- 101.17
Names & synonyms
Propyl isothiocyanate628-30-81-IsothiocyanatopropanePropane, 1-isothiocyanato-n-Propyl isothiocyanateIsothiocyanic acid, propyl esterIsothiocyanic acid n-propyl esterEINECS 211-035-8AI3-37783DTXSID50211881RefChem:176500DTXCID80134372
Show more names
PROPYLGOLLATEPropyl isocyannaten-Propyl mustard oilPPROPYL ISOTHIOCYANATE1-PROPYL ISOTHIOCYANATEPropylIsothiocyanate>
211-035-8InChI=1/C4H7NS/c1-2-3-5-4-6/h2-3H2,1HKKASGUHLXWAKEZ-UHFFFAOYSA-NpropylisothiocyanateIsothiocyanic Acid Propyl EsterMFCD00004823propanisothiocyanaten-propylisothiocyanate
Database identifiers
- CAS
628-30-8- PubChem CID
- 69403
- DTXSID
DTXSID50211881- ChEMBL
CHEMBL2251726- EC Number
- 211-035-8
- Nikkaji
- J117.062G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 63.9
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 153 °C · 153 °C
- Density
- 0.978 g/mL · 0.978 g/mL at 25 °C(lit.)
- refractive index
- 1.503 · 1.503-1.505
- Flash point
- -15 °C · -15 °C
- storage temp.
- Flammables area
- form
- Liquid
- Specific Gravity
- 0.98 · 0.98
- color
- Clear light yellow
- Sensitive
- Moisture Sensitive
- BRN
- 1740199 · 1740199
- InChI
- 1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
- InChIKey
- KKASGUHLXWAKEZ-UHFFFAOYSA-N
- SMILES
- CCCN=C=S
- LogP
- 2.153 · 2.153 (est)
- CAS DataBase Reference
- 628 · 628-30-8(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Propane, 1-isothiocyanato-(628-30-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302+H312+H332-H314-H335
- Precautionary statements
- 210 · P210-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-F,C,F
- Risk Statements
- 34 · 34-20/21/22-11-36/37
- Safety Statements
- 36 · 36/37/39-33-27-26-16-45
- RIDADR
- 2924 · 2924
- WGK Germany
- 3 · 3
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29309090 · 29309090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 2Skin Corr. 1BSTOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (87.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P370+P378, P403+P233, P403+P235, 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 CategoriesFlam. Liq. 2 (87.2%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 2924
- hs_code
- 29309090
- risk_code
- 34-20/21/22-11-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS07
- hazard_code
- C-F,C,F
- safety_code
- 36/37/39-33-27-26-16-45
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H225-H302+H312+H332-H314-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 2Skin Corr. 1BSTOT SE 3
- Precautionary statements
- P210-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Applications
UsesPropyl Isothiocyanate can be used as fungicides for water treatment.
General DescriptionPropyl isothiocyanate has been tested as fumigant against the larvae of a caribbean fruit fly Anastrepha suspense.
Upstream & downstream products
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [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]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
湖北长耀生物科技有限公司17683887209 17683887209 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
北京泰亚杰科技有限公司021-33690831-8001 13552411790;18616022633 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [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]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海丽康新材料有限公司+86-16631818819 +86-17736933208 · [email protected]
泰州同新生物医药科技有限公司0523-86818997 18652728585 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
菏泽丽泽生物科技有限公司10-15853052 15853052030
湖北美钡新材料有限公司18271819653 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海竹田化工科技有限公司+86-021-33561011 13818804961 · [email protected]
南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
BOC Sciences[email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
金锦乐(湖南)化学有限公司18001959627(微信同号) 18001959627 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
Related reactions
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