m-Tolyl isocyanate
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Basic information
- CAS
621-29-4- Standard SMILES
Cc1cccc(N=C=O)c1- InChIKey
CPPGZWWUPFWALU-UHFFFAOYSA-N- Molecular formula
- C8H7NO
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.05276384
Names & identifiers
- Preferred name
- m-Tolyl isocyanate
- IUPAC
- 1-isocyanato-3-methylbenzene
- English name
- m-Tolyl isocyanate
- Molecular formula
- C8H7NO
- Molecular weight
- 133.15
Names & synonyms
m-Tolyl isocyanate621-29-41-Isocyanato-3-methylbenzeneBenzene, 1-isocyanato-3-methyl-3-Methylphenyl isocyanatem-Isocyanatotoluene3-Tolyl isocyanatem-Methylphenyl isocyanateQR6QV3EC23EINECS 210-676-0AI3-28254DTXSID9060732
Show more names
M-TOLYISOCYANATEm-Tolyl isocyatem-TolylcarbonimideM-TOLUENEISOCYANATE3-Isocyanatotoluene
EC 210-676-0RefChem:800402DTXCID9043227210-676-0Meta-Tolyl IsocyanateMFCD00002021Isocyanic Acid m-Tolyl Esterm-Tolylisocyanate
Database identifiers
- CAS
621-29-4- PubChem CID
- 69303
- DTXSID
DTXSID9060732- UNII
- QR6QV3EC23
- EC Number
- 210-676-0
- Nikkaji
- J45.637C
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Boiling point
- 75 · 75-76 °C12 mm Hg(lit.)
- Density
- 1.033 g/mL · 1.033 g/mL at 25 °C(lit.)
- vapor pressure
- 56.3 Pa · 56.3Pa at 25℃
- refractive index
- 20 · n20/D 1.5305(lit.)
- Flash point
- 150 °F · 150 °F
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- color
- Colorless to Yellow to Orange
- Water Solubility
- 10 g/L · 10g/L at 20℃
- Sensitive
- Moisture Sensitive
- BRN
- 386149 · 386149
- InChI
- 1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
- InChIKey
- CPPGZWWUPFWALU-UHFFFAOYSA-N
- SMILES
- Cc1cccc(c1)N=C=O
- LogP
- 1.4 · 1.4
- CAS DataBase Reference
- 621 · 621-29-4(CAS DataBase Reference)
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
H314 (40.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 74 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 04-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11063
Hazard Classes and CategoriesSkin Corr. 1C (40.5%)
Safety data
- F
- 10-21
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CZ6315000
- ridadr
- UN 2206 6.1/PG 2
- hs_code
- 2929109000
- risk_code
- 26-36/37/38-42
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06,GHS08
- hazard_code
- T+
- safety_code
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-isocyanato-3-methyl-: INACTIVE
Applications
Usesm-Tolyl isocyanate was used as reagent during the synthesis of C5-cyclohexyl analog of the cholecystokinin type-B receptor antagonist L-365,260.
General Descriptionm-Tolyl isocyanate undergoes polymerization reaction to form the corresponding polymers by using lanthanum isopropoxide as initiator.
Upstream & downstream products
Downstream products
Related reactions
311 records
Compound notes
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