Basic information
- Standard SMILES
O=C=Nc1cccc([N+](=O)[O-])c1- InChIKey
GFFGYTMCNVMFAJ-UHFFFAOYSA-N- Molecular formula
- C7H4N2O3
- Average molar mass
- 164.12 g/mol
- Monoisotopic mass
- 164.02219199
Names & identifiers
- Preferred name
- 3-Nitrophenyl isocyanate
- IUPAC
- 1-isocyanato-3-nitrobenzene
- English name
- 3-NITROPHENYL ISOCYANATE
- Molecular formula
- C7H4N2O3
- Molecular weight
- 164.12
Names & synonyms
3-Nitrophenyl isocyanate3320-87-4Benzene, 1-isocyanato-3-nitro-NSC 53853-Isocyanato benzonitrileEINECS 222-025-8AI3-28251DTXSID5062976RefChem:95045DTXCID7038650GFFGYTMCNVMFAJ-UHFFFAOYSA-N1-Isocyanato-3-nitrobenzene
Show more names
3-Isocyanatonitrobenzene1-isocyanato-3-nitro-benzenm-nitrophenyl isocyanate(33-Nitrophenyl isocyanate,97%3-Nitrophenyl isocyanate,pract.3-Nitrophenyl isocyanate, 97% 5GR
3-Nitrophenylisocyanatem-Nitrophenyl isocyanateMFCD00007220Isocyanic acid, m-nitrophenyl ester3-nitrobenzenisocyanate1-isocyanato-3-nitro-benzeneNSC-5385m-nitrophenylisocyanate
Database identifiers
- CAS
3320-87-4- PubChem CID
- 76835
- DTXSID
DTXSID5062976- UNII
- 44E2KF3T6P
- EC Number
- 222-025-8
- Nikkaji
- J64.498F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 51 · 51-52 °C(lit.)
- Boiling point
- 130 · 130-131 °C11 mm Hg(lit.)
- Density
- 1.5018 · 1.5018 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- form
- Crystalline Solid
- color
- Yellow
- Sensitive
- Moisture Sensitive
- InChI
- 1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H
- InChIKey
- GFFGYTMCNVMFAJ-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(c1)N=C=O
- CAS DataBase Reference
- 3320 · 3320-87-4(CAS DataBase Reference)
- EPA Substance Registry System
- 1 · Benzene, 1-isocyanato-3-nitro- (3320-87-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H317-H319-H334-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38-42/43
- Safety Statements
- 22 · 22-26-36/37-45
- RIDADR
- 2206 · 2206
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29291090 · 29291090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 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, 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 45 reports by companies from 5 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
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2206
- hs_code
- 29291090
- risk_code
- 22-36/37/38-42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 22-26-36/37-45
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H317-H319-H334-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-isocyanato-3-nitro-: INACTIVE
Applications
Uses3-Nitrophenyl isocyanate may be used in chemical synthesis studies.
Upstream & downstream products
Downstream products
Suppliers50 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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Syntechem Co.,Ltd[email protected]
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北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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山东辉璟生物医药科技有限公司15192151674 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
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杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
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Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
上海易恩化学技术有限公司400-400-1332688 18019345275 · [email protected]
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武汉赢元贝商贸有限公司86-13349903920 13349903920 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Aladdin Scientific[email protected]
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Capot Chemical Co., Ltd+86 (0) 571 85 58 67 18
Related reactions
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