Basic information
- CAS
13287-49-5- Standard SMILES
N#CSCc1ccc([N+](=O)[O-])cc1- InChIKey
NUMYTLIHYKESKM-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2S
- Average molar mass
- 194.21 g/mol
- Monoisotopic mass
- 194.01499861
Names & identifiers
- Preferred name
- p-Nitrobenzyl thiocyanate
- IUPAC
- (4-nitrophenyl)methyl thiocyanate
- English name
- 4-NITROBENZYL THIOCYANATE
- Molecular formula
- C8H6N2O2S
- Molecular weight
- 194.21
Names & synonyms
(4-nitrophenyl)methyl thiocyanatep-Nitrobenzyl thiocyanateRefChem:858143236-299-14-Nitrobenzyl thiocyanate13287-49-51-Nitro-4-(thiocyanatomethyl)benzeneThiocyanic acid, (4-nitrophenyl)methyl esterThiocyanic acid, 4-nitrobenzyl esterThiocyanic acid, (p-nitrobenzyl) esterp-NitrobenzylthiocyanateMFCD00024784
Show more names
4-Nitrobenzyltosylate4-Nitro-benzylthiocyanat4-Nitrobenzylthio cyanide4-NITROBENZYL THIOCYANATE 98%4-NitrobenzylThiocyanate,>98%4-Nitro-benzylthiocyanate,99%
4-NitrobenzylthiocyanateEINECS 236-299-1NSC 56364WLN: NCS1R DNWCambridge id 5135267SCHEMBL609932DTXSID5074503thiocyanicacid,4-nitrobenzylester
Database identifiers
- CAS
13287-49-5- PubChem CID
- 83306
- DTXSID
DTXSID5074503- EC Number
- 236-299-1
- Nikkaji
- J213.809C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 94.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 83 · 83-85°C
- CAS DataBase Reference
- 13287 · 13287-49-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- Thiocyanic acid, (4-nitrophenyl)methyl ester (13287-49-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H302
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
- Risk Statements
- 20 · 20/22-32
- Safety Statements
- 22 · 22-36/37
- RIDADR
- 2811 · 2811
- Toxicity
- 50 · mouse,LD50,intraperitoneal,19mg/kg (19mg/kg),Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972.
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 2811
- Toxicity
- mouse,LD50,intraperitoneal,19mg/kg (19mg/kg),Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972.
- risk_code
- 20/22-32
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-36/37
- Hazard statements
- H317-H302
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers15 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
河南拉瓦锡化工产品有限公司0371-63682289 18625781376 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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