Basic information
- CAS
1539-20-4- Standard SMILES
Cc1cccc(N=C=S)c1C- InChIKey
VASTZUGVKHOFPE-UHFFFAOYSA-N- Molecular formula
- C9H9NS
- Average molar mass
- 163.24 g/mol
- Monoisotopic mass
- 163.04557029
Names & identifiers
- Preferred name
- 2,3-Dimethylphenylisothiocyanate
- IUPAC
- 1-isothiocyanato-2,3-dimethylbenzene
- English name
- 2,3-Dimethylphenyl isothiocyanate
- Molecular formula
- C9H9NS
- Molecular weight
- 163.24
Names & synonyms
1539-20-42,3-DimethylphenylisothiocyanateDTXSID50165476RefChem:81866DTXCID8087967VASTZUGVKHOFPE-UHFFFAOYSA-N2,3-Dimethylphenyl Isothiocyanate1-Isothiocyanato-2,3-dimethylbenzeneBenzene,1-isothiocyanato-2,3-dimethyl-MFCD000410642,3-dimethylbenzenisothiocyanate1-isothiocyanato-2,3-dimethyl-benzene
Show more names
AKOS B016334AKOS BBS-00004435ART-CHEM-BB B0163342,3-Dimethylisothiocyanatobenzene2,3-Dimethylphenyl isothiocyate, 99%Benzene, 1-isothiocyanato-2,3-dimethyl-
2,3-Xylyl isothiocyanatedimethylphenyl isothio cyanateSCHEMBL9443132,3-dimethylphenyl-isothiocyanateHMS1721H112,3-dimethyl-phenyl isothiocyanateSBB017402AKOS000268959
Database identifiers
- CAS
1539-20-4- PubChem CID
- 137068
- DTXSID
DTXSID50165476- EC Number
- 670-473-1
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 22 · 22-23 °C
- Boiling point
- 128 °C · 128 °C
- Density
- 1.08 · 1.08
- CAS DataBase Reference
- 1539 · 1539-20-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
- HazardClass
- IRRITANT, CORROSIVE
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C
- safety_code
- 26
- hazard_class
- IRRITANT, CORROSIVE
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers34 total
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
山东李比希生物医药科技有限公司17866677155 · [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]
上海遐瑞医药科技有限公司+86 21 61551611
Clearsynth Labs Limited+91-22-26355700 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
内蒙古幸源新材料科技有限公司13770809750
九鼎化学（上海）科技有限公司4009209199 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
曼奈科（上海）贸易有限公司021-32503616
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
南京矶浦化工科技有限公司13770529431
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
Aladdin Scientific[email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海齐奥化工科技有限公司021-58892003 · [email protected]
JACS-郑州杰克斯化工产品有限公司0371-86259281 13223061139 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
8 records
Compound notes
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