Basic information
- CAS
106508-62-7- Standard SMILES
CCOC(=O)CCCN=C=O- InChIKey
GVDRIEURYWMQNO-UHFFFAOYSA-N- Molecular formula
- C7H11NO3
- Average molar mass
- 157.17 g/mol
- Monoisotopic mass
- 157.07389321
Names & identifiers
- Preferred name
- Ethyl 4-isocyanatobutyrate
- IUPAC
- ethyl 4-isocyanatobutanoate
- English name
- ETHYL 4-ISOCYANATOBUTYRATE 97
- Molecular formula
- C7H11NO3
- Molecular weight
- 157.17
Names & synonyms
106508-62-7Ethyl 4-isocyanatobutyrateDTXSID60392534RefChem:344021DTXCID70343395625-405-5Ethyl 4-isocyanatobutanoateMFCD01863579ETHYL 4-ISOCYANATOBUTYRATE 97Ethyl4-isocyanatobutanoateethyl-4-isocyanatobutyrateSCHEMBL49063
Show more names
ETHYL 4-ISOCYANATOBUTYRATE 97Butanoic acid, 4-isocyanato-, ethyl ester
Ethyl 4-isocyanatobutyrate 97%Ethyl 4-isocyanatobutyrate, 97%GVDRIEURYWMQNO-UHFFFAOYSA-Nisocyanatobutanoic acid ethyl ester4-isocyanato-butyric acid ethyl ester2-PYRIMIDINEMETHANOL,6-HYDROXYAKOS009157160AS-92383
Database identifiers
- CAS
106508-62-7- PubChem CID
- 3445674
- DTXSID
DTXSID60392534- EC Number
- 625-405-5
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Boiling point
- 214 °C · 214 °C (lit.)
- Density
- 1.065 g/mL · 1.065 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.434(lit.)
- Flash point
- 220 °F · 220 °F
- storage temp.
- 2 · 2-8°C
- InChI
- 1S/C7H11NO3/c1-2-11-7(10)4-3-5-8-6-9/h2-5H2,1H3
- InChIKey
- GVDRIEURYWMQNO-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCCN=C=O
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-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
- WGK Germany
- 3 · 3
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
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, 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 40 reports by companies from 3 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
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 4-isocyanatobutyrate may be used in the synthesis of 1-(3-ethoxycarbonylpropylcarbamoyl)-5-fluorouracil.
General DescriptionEthyl 4-isocyanatobutyrate can be synthesized by reacting ethyl 4-aminobutyrate hydrochloride with phosgene. Its enthalpy of vaporization at boiling point has been evaluated.
Suppliers18 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
常州金和生物科技有限公司18796930758 · [email protected]
Aladdin Scientific[email protected]
广东百科试剂有限公司13532366769 13686183698 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [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]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
重庆卡兰医药有限公司[email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
广东胜克生化科技股份有限公司18925113981 18925113981 · [email protected]
山东碳氢生物化工有限公司15508610597 15508610597 · [email protected]
Related reactions
6 records
Compound notes
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