Basic information
- CAS
52634-59-0- Standard SMILES
COc1ccc(CCN=C=O)cc1- InChIKey
ALSQLYQJAFUYNR-UHFFFAOYSA-N- Molecular formula
- C10H11NO2
- Average molar mass
- 177.2 g/mol
- Monoisotopic mass
- 177.07897859
Names & identifiers
- Preferred name
- 1-(2-Isocyanatoethyl)-4-methoxybenzene
- IUPAC
- 1-(2-isocyanatoethyl)-4-methoxybenzene
- English name
- 4-METHOXYPHENETHYL ISOCYANATE 97
- Molecular formula
- C10H11NO2
- Molecular weight
- 177.2
Names & synonyms
1-(2-isocyanatoethyl)-4-methoxybenzeneRefChem:422290688-214-64-Methoxyphenethyl isocyanate52634-59-04-methoxyphenethylisocyanateBenzene, 1-(2-isocyanatoethyl)-4-methoxy-1-(2-isocyanatoethyl)-4-methoxy-benzeneSCHEMBL1845479DTXSID80401773ALSQLYQJAFUYNR-UHFFFAOYSA-NCCA63459
Show more names
4-METHOXYPHENETHYL ISOCYANATE 97%4-METHOXYPHENETHYL ISOCYANATE 972-(4-Methoxyphenyl)ethyl isocyanate
4-methoxy-beta-phenylethyl isocyanateAKOS010079086EN300-237783G29462F512027F2160-0011
Database identifiers
- CAS
52634-59-0- PubChem CID
- 4306512
- DTXSID
DTXSID80401773- EC Number
- 688-214-6
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Boiling point
- 279 · 279-280 °C(lit.)
- Density
- 1.105 g/mL · 1.105 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5280(lit.)
- Flash point
- 230 °F · >230 °F
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H334-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P342+P311
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38-42
- Safety Statements
- 23 · 23-26-36
- WGK Germany
- 3 · 3
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, 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
- wgk
- 3
- risk_code
- 20/21/22-36/37/38-42
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 23-26-36
- Hazard statements
- H302-H312-H315-H319-H332-H334-H335
- Precautionary statements
- P261-P280-P305+P351+P338-P342+P311
Chemistry & industry
Suppliers5 total
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]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [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]
Related reactions
2 records
Compound notes
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