Basic information
- CAS
3694-46-0- Standard SMILES
Cc1ccc(CN=C=S)cc1- InChIKey
OAXIUBJXQISJEV-UHFFFAOYSA-N- Molecular formula
- C9H9NS
- Average molar mass
- 163.24 g/mol
- Monoisotopic mass
- 163.04557046
Names & identifiers
- Preferred name
- 1-(Isothiocyanatomethyl)-4-methylbenzene
- IUPAC
- 1-(isothiocyanatomethyl)-4-methylbenzene
- English name
- 4-Methylbenzyl isothiocyanate
- Molecular formula
- C9H9NS
- Molecular weight
- 163.24
Names & synonyms
1-(Isothiocyanatomethyl)-4-methylbenzeneRefChem:4279154-Methylbenzyl isothiocyanate3694-46-0p-Methylbenzyl isothiocyanateBenzene, 1-(isothiocyanatomethyl)-4-methyl-4-MethylbenzylisothiocyanateISOTHIOCYANIC ACID, p-METHYLBENZYL ESTERNSC 221231BRN 2082478MFCD000411184-12-00-02578 (Beilstein Handbook Reference)
Show more names
4-Methylbenzyl isothiocyate, 99%4-Methylbenzylisothiocyanate,96%4-METHYLBENZYL ISOTHIOCYANATE 96%isothiocyanicacid,p-methylbenzylester1-ISOTHIOCYANATOMETHYL-4-METHYL-BENZENE1-(isothiocyanatomethyl)-4-methyl-benzen
Benzene, 1-(isothiocyanatomethyl)-4-methyl- (9CI)NSC-221231WLN: SCN1R D1NST594XT9PSCHEMBL1706732DTXSID40190434OAXIUBJXQISJEV-UHFFFAOYSA-N(4-methylphenyl)methanisothiocyanate
Database identifiers
- CAS
3694-46-0- PubChem CID
- 19409
- DTXSID
DTXSID40190434- UNII
- NST594XT9P
- EC Number
- 671-311-2
- Nikkaji
- J41.501D
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Boiling point
- 97 °C · 97 °C
- Density
- 1.08 · 1.08
- refractive index
- 1.589 · 1.5890
- Flash point
- 97 °C/1mm · 97°C/1mm
- Specific Gravity
- 1.08 · 1.08
- Water Solubility
- 26.12 mg/L · 26.12mg/L(25 ºC)
- Sensitive
- Moisture Sensitive
- BRN
- 2082478 · 2082478
- CAS DataBase Reference
- 3694 · 3694-46-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 594 XT9P · NST594XT9P
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H314-H318-H331
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
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 (80%): 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 5 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 CategoriesSkin Irrit. 2 (20%)
Safety data
- rtecs
- NX8860000
- ridadr
- 2810
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS05,GHS06
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H302-H312-H314-H318-H331
- 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)
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers17 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [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]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [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]
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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