Basic information
- CAS
56651-57-1- Standard SMILES
Cc1ccc(CN=C=O)cc1- InChIKey
KNYDWDHLGFMGCO-UHFFFAOYSA-N- Molecular formula
- C9H9NO
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.06841391
Names & identifiers
- Preferred name
- 1-(Isocyanatomethyl)-4-methylbenzene
- IUPAC
- 1-(isocyanatomethyl)-4-methylbenzene
- English name
- 4-Methylbenzyl isocyanate
- Molecular formula
- C9H9NO
- Molecular weight
- 147.17
Names & synonyms
56651-57-11-(isocyanatomethyl)-4-methylbenzeneDTXSID00369886RefChem:226743DTXCID50320922626-489-64-Methylbenzyl isocyanate4-methylbenzylisocyanateMFCD00673060(4-methylphenyl)methanisocyanate1-(Isocyanatomethyl)-4-Methyl-BenzeneBenzene, 1-(isocyanatomethyl)-4-methyl-
Show more names
4-Methylbenzyl4-METHYLBENZYL ISOCYANATE 97%4-Methylbenzyl isocyanate,97%4-Methylbenzyl isocyanate ,98%Benzene, 1-isocyanatomethyl-4-methyl-
4-methylbenzyl-isocyanateSCHEMBL436823SCHEMBL291707074-Methylbenzyl isocyanate, 97%1-isocyanatomethyl-4-methyl-benzeneALBB-007534GEO-01779SBB048863
Database identifiers
- CAS
56651-57-1- PubChem CID
- 2733388
- DTXSID
DTXSID00369886- EC Number
- 626-489-6
- Nikkaji
- J449.894A
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Boiling point
- 55 °C/0.5 · 55 °C/0.5 mmHg (lit.)
- Density
- 1.052 g/mL · 1.052 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.522(lit.)
- Flash point
- 215 °F · 215 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Clear colorless to yellow
- InChI
- 1S/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
- InChIKey
- KNYDWDHLGFMGCO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(CN=C=O)cc1
- CAS DataBase Reference
- 56651 · 56651-57-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H334-H335
- Precautionary statements
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
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
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 2206
- hs_code
- 29291090
- risk_code
- 20/21/22-36/37/38-42
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302-H312-H315-H319-H332-H334-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Chemistry & industry
Applications
Uses1-(isocyanatomethyl)-4-methylbenzene is a useful reactant for organic synthesis and reactions.
General Description4-Methylbenzyl isocyanate, also known as p-methylbenzyl isocyanate, is an organic building block containing an isocyanate group. Its vapor pressure has been reported.
Upstream & downstream products
Upstream raw materials
Suppliers32 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
长沙麓兴生物科技有限公司0731-88827538 15574813303 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）
Related reactions
13 records
Compound notes
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