Basic information
- CAS
621-30-7- Standard SMILES
Cc1cccc(N=C=S)c1- InChIKey
BDPQUWSFKCFOST-UHFFFAOYSA-N- Molecular formula
- C8H7NS
- Average molar mass
- 149.21 g/mol
- Monoisotopic mass
- 149.02992022
Names & identifiers
- Preferred name
- m-Tolylisothiocyanate
- IUPAC
- 1-isothiocyanato-3-methylbenzene
- English name
- 3-Methylphenyl isothiocyanate
- Molecular formula
- C8H7NS
- Molecular weight
- 149.21
Names & synonyms
m-Tolyl isothiocyanate621-30-73-Methylphenyl isothiocyanatem-tolylisothiocyanateBenzene, 1-isothiocyanato-3-methyl-Q9QG8LTY5UEINECS 210-677-6DTXSID70211146RefChem:800410DTXCID70133637210-677-61-Isothiocyanato-3-methylbenzene
Show more names
m-TolylIsothiocyanate>m-Tolyl isothiocyanate 97%m-Tolyl isothiocyanate,98%Intertoluene isothiocyanate3-Methyl-1-isothiocyanatobenzene
3-Tolyl isothiocyanate1-isothiocyanato-3-methyl-benzeneMFCD00004807Isothiocyanic Acid m-Tolyl Esterisothiocyanato-3-methylbenzeneEN300-17835UNII-Q9QG8LTY5UFT-0615939
Database identifiers
- CAS
621-30-7- PubChem CID
- 69304
- DTXSID
DTXSID70211146- UNII
- Q9QG8LTY5U
- EC Number
- 210-677-6
- Nikkaji
- J134.609A
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
- 10
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Melting point
- 239 °C · 239 °C
- Boiling point
- 243 °C · 243 °C (lit.)
- Density
- 1.103 g/mL · 1.103 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.6328(lit.)
- Flash point
- 222 °F · 222 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- clear liquid
- color
- Light orange to Yellow to Green
- Specific Gravity
- 1.103 · 1.103
- Water Solubility
- MAY DECOMPOSE
- Sensitive
- Moisture Sensitive
- BRN
- 878488 · 878488
- InChI
- 1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
- InChIKey
- BDPQUWSFKCFOST-UHFFFAOYSA-N
- SMILES
- Cc1cccc(c1)N=C=S
- CAS DataBase Reference
- 621 · 621-30-7(CAS DataBase Reference)
- FDA UNII
- 9 QG8LTY5U · Q9QG8LTY5U
- NIST Chemistry Reference
- M-tolyl isothiocyanate(621-30-7)
- UNSPSC Code
- 12352118 · 12352118
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,T
- Risk Statements
- 20 · 20/21/22-36/37/38-42/43-23/24/25
- Safety Statements
- 26 · 26-37/39-45-36/37/39
- RIDADR
- 2206 · 2206
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 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)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, 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, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-METHYLPHENYL ISOTHIOCYANATE: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (98%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 2206
- hs_code
- 29309090
- risk_code
- 20/21/22-36/37/38-42/43-23/24/25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T
- safety_code
- 26-37/39-45-36/37/39
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+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)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers76 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [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]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
上海玉雕化学技术有限公司021-37285211 18964703211 · [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]
常州安轩化工有限公司13912302692 · [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]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [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]
上海遐瑞医药科技有限公司+86 21 61551611
南京诺利斯医药科技有限公司13901585132 · [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]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [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]
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
上海源叶生物科技有限公司13636370518 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
上海炎泽化工有限公司19901447308 19962611955 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
Related reactions
15 records
Compound notes
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