Basic information
- CAS
63157-14-2- Standard SMILES
[C-]#[N+]C(Cc1ccccc1)C(=O)OC- InChIKey
CEPQFHINGYLWCQ-UHFFFAOYSA-N- Molecular formula
- C11H11NO2
- Average molar mass
- 189.21 g/mol
- Monoisotopic mass
- 189.07897859
Names & identifiers
- Preferred name
- Methyl 2-isocyano-3-phenylpropanoate
- IUPAC
- methyl 2-isocyano-3-phenylpropanoate
- English name
- 2-Isocyano-3-phenylpropionic acid methyl ester
- Molecular formula
- C11H11NO2
- Molecular weight
- 189.21
Names & synonyms
methyl 2-isocyano-3-phenylpropanoateRefChem:814489896-543-32-Isocyano-3-phenylpropionic acid methyl ester63157-14-2112790-04-2SCHEMBL1274306DTXSID30370501CEPQFHINGYLWCQ-UHFFFAOYSA-NMethyl 2-isocyano-3-phenylpropionateGS-03262-Isocyano-3-phenyl-propionic acid methyl ester
Show more names
Methyl 2-isocyano-3-phenylpropionate,96%
EN300-8616014Methyl 2-isocyano-3-phenylpropanoate, AldrichCPR
Database identifiers
- CAS
63157-14-2- PubChem CID
- 2734779
- DTXSID
DTXSID30370501- EC Number
- 896-543-3
- Nikkaji
- J845.111G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 40 · 40-46 °C
- storage temp.
- Refrigerator (+4°C)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 36 · 36/37/39-26
- HS Code
- 29299000 · 29299000
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)；Acute Tox. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 3 (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 29299000
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37/39-26
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers4 total
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
4 records
Compound notes
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