Basic information
- CAS
93489-08-8- Standard SMILES
COc1ccccc1CN=C=O- InChIKey
DTKFYMTVYBPJRC-UHFFFAOYSA-N- Molecular formula
- C9H9NO2
- Average molar mass
- 163.17 g/mol
- Monoisotopic mass
- 163.06332853
Names & identifiers
- Preferred name
- 1-(Isocyanatomethyl)-2-methoxybenzene
- IUPAC
- 1-(isocyanatomethyl)-2-methoxybenzene
- English name
- 2-Methoxybenzyl isocyanate
- Molecular formula
- C9H9NO2
- Molecular weight
- 163.17
Names & synonyms
1-(isocyanatomethyl)-2-methoxybenzeneRefChem:427896626-747-82-Methoxybenzyl isocyanate93489-08-81-(Isocyanatomethyl)-2-methoxybenzene (>80%)Benzene, 1-(isocyanatomethyl)-2-methoxy-MFCD034271821-(isocyanatomethyl)-2-methoxy-benzeneOrtho-methoxybenzyl isocyanateSCHEMBL1205405DTXSID80404305
Show more names
2-METHOXYBENZYL ISOCYANATE 97
2-Methoxybenzyl isocyanate, 97%DTKFYMTVYBPJRC-UHFFFAOYSA-N1-isocyanatomethyl-2-methoxy-benzeneAKOS010078370EN300-272499
Database identifiers
- CAS
93489-08-8- PubChem CID
- 4564397
- DTXSID
DTXSID80404305- EC Number
- 626-747-8
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 175
Physicochemical properties
- Boiling point
- 231 · 231-232 °C (lit.)
- Density
- 1.06 g/mL · 1.060 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5285(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sparingly), DMSO (Slightly)
- form
- Oil
- color
- Yellow
- Stability
- Moisture Sensitive
- InChI
- 1S/C9H9NO2/c1-12-9-5-3-2-4-8(9)6-10-7-11/h2-5H,6H2,1H3
- InChIKey
- DTKFYMTVYBPJRC-UHFFFAOYSA-N
- SMILES
- COc1ccccc1CN=C=O
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H335
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]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2206 6.1/PG 3
- risk_code
- 25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36-45
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Chemistry & industry
Applications
Uses1-(Isocyanatomethyl)-2-methoxybenzene is a useful reagent for the preparation of amidopropanoic acids as inhibitors of integrin alpha 2 beta 1
Upstream & downstream products
Upstream raw materials
Suppliers11 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[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]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [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]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Related reactions
2 records
Compound notes
Loading…