Basic information
- CAS
13471-68-6- Standard SMILES
Cc1ccc([N+](=O)[O-])cc1N=C=O- InChIKey
PQFOUIMVTGBFRN-UHFFFAOYSA-N- Molecular formula
- C8H6N2O3
- Average molar mass
- 178.14 g/mol
- Monoisotopic mass
- 178.03784206
Names & identifiers
- Preferred name
- 2-Methyl-5-nitrophenyl isocyanate
- IUPAC
- 2-isocyanato-1-methyl-4-nitrobenzene
- English name
- 2-Methyl-5-nitrophenyl isocyanate
- Molecular formula
- C8H6N2O3
- Molecular weight
- 178.15
Names & synonyms
2-Methyl-5-nitrophenyl isocyanateBenzene, 2-isocyanato-1-methyl-4-nitro-DTXSID10303473RefChem:88184DTXCID80254605624-028-3PQFOUIMVTGBFRN-UHFFFAOYSA-N13471-68-62-isocyanato-1-methyl-4-nitrobenzene2-methyl-5-nitrophenylisocyanateMFCD000147182-isocyanato-1-methyl-4-nitro-benzene
Show more names
2-methyl-5-isocyanatonitrobenzene2-Methyl-5-nitrophenylisocyanante2-Methyl-5-nitrophenyl isocyanate-97%
NSC158457SCHEMBL3743892-methyl-5-nitrobenzenisocyanateAKOS009157294AKOS015889414NSC-1584572-Methyl-5-nitrophenyl isocyanate, 98%AS-85591
Database identifiers
- CAS
13471-68-6- PubChem CID
- 292609
- DTXSID
DTXSID10303473- EC Number
- 624-028-3
- Nikkaji
- J266.763K
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 49 · 49-52 °C(lit.)
- Boiling point
- 299.4 · 299.4±28.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- Sensitive
- Moisture Sensitive
- BRN
- 3272007 · 3272007
- Symbol(GHS)
- 6 · GHS06,GHS08
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H334-H335
- Precautionary statements
- 261 · P261-P280-P284-P305+P351+P338-P405-P501a
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
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]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (11.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (11.6%)；STOT SE 3 (100%)
Safety data
- wgk
- 3
- ridadr
- 2811
- risk_code
- 20/21/22-36/37/38
- Symbol(GHS)
- GHS06,GHS08
Chemistry & industry
Applications
Uses2-Isocyanato-1-methyl-4-nitrobenzene is a useful building block for organic synthesis and a pharmaceutical intermediate.
Suppliers30 total
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
河南伊诺凯新材料有限公司13290191024 13290191024 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
成都瑞欧克科技有限公司028-64353063 · [email protected]
湖北恒绿源科技有限公司027-88188016 18717196322 · [email protected]
山东利腾生物科技有限公司15020019777 18663721413 · [email protected]
Related reactions
6 records
Compound notes
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