Basic information
- Standard SMILES
CCOC(=O)CN=C=S- InChIKey
IYPSSPPKMLXXRN-UHFFFAOYSA-N- Molecular formula
- C5H7NO2S
- Average molar mass
- 145.18 g/mol
- Monoisotopic mass
- 145.01974946
Names & identifiers
- Preferred name
- Acetic acid, 2-isothiocyanato-, ethyl ester
- IUPAC
- ethyl 2-isothiocyanatoacetate
- English name
- ETHYL ISOTHIOCYANATOACETATE
- Molecular formula
- C5H7NO2S
- Molecular weight
- 145.18
Names & synonyms
Ethyl isothiocyanatoacetate24066-82-8Ethyl 2-isothiocyanatoacetateEthyl isothiocyanoacetateCarbethoxymethyl isothiocyanateCarboethoxymethyl isothiocyanateACETIC ACID, ISOTHIOCYANATO-, ETHYL ESTERBRN 0507542Acetic acid, 2-isothiocyanato-, ethyl ester2-04-00-00800 (Beilstein Handbook Reference)DTXSID40885252RefChem:552161
Show more names
GLYNCSETHYL ISOTHIOCYANATOIsothiocyanoacetic acid ethylEthylIsothiocyanatoacetate>carbethoxymethylisothiocyanate2-Ethyl isothiocyanate acetate
DTXCID801024643417-720-1607-312-1ethoxycarbonylmethylisothiocyanateMFCD00060677Ethoxycarbonylmethyl IsothiocyanateIsothiocyanatoacetic Acid Ethyl Esterethyl-2-isothiocyanato acetate
Database identifiers
- CAS
24066-82-8- PubChem CID
- 32202
- DTXSID
DTXSID40885252- EC Number
- 417-720-1、607-312-1
- Nikkaji
- J54.941J
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Boiling point
- 104 · 104-106 °C/7 mmHg (lit.)
- Density
- 1.171 g/mL · 1.171 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.502(lit.)
- Flash point
- 228 °F · 228 °F
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- color
- Colorless to Red to Green
- Specific Gravity
- 1.171 · 1.171
- InChI
- InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3
- InChIKey
- IYPSSPPKMLXXRN-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)CN=C=S
- CAS DataBase Reference
- 24066 · 24066-82-8(CAS DataBase Reference)
- EPA Substance Registry System
- Acetic acid, isothiocyanato-, ethyl ester (24066-82-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- 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
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 2810 · UN 2810 6.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 5020000 · AI5020000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT-HARMFUL
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 350 mg/kg · rat,LDLo,subcutaneous,350mg/kg (350mg/kg),PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONBEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Archives Internationales de Pharmacodynamie et de Therapie. Vol. 35, Pg. 314, 1929.
- REACH Registrations
- Inactive
- Limited Quantities
- 100 ml · 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8413
Hazard Classes and Categories
Acute Tox. 3 (50%)
Acute Tox. 4 (97.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AI5020000
- ridadr
- UN 2810 6.1/PG 2
- hs_code
- 29309090
- Toxicity
- rat,LDLo,subcutaneous,350mg/kg (350mg/kg),PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONBEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Archives Internationales de Pharmacodynamie et de Therapie. Vol. 35, Pg. 314, 1929.
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT-HARMFUL
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Inactive
- 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
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-isothiocyanato-, ethyl ester: ACTIVE
Applications
UsesEthyl isothiocyanatoacetate has been used in the synthesis of:fused pyrimidinesethyl (3-substituted 5-thioxo-1,2,4-triazolin-4-yl)acetates via addition-cyclization reaction with carboxylic acid hydrazides in the presence of sodium ethoxide3-O-amino-2-thiohydantoinsquinazoline, benzothienopyrimidine and benzofuropyrimidinethiazolo[5,4-d]thiazole
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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南京芊亿达新材料科技有限公司15384069853
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Related reactions
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