Basic information
- CAS
3320-86-3- Standard SMILES
O=C=Nc1ccccc1[N+](=O)[O-]- InChIKey
JRVZITODZAQRQM-UHFFFAOYSA-N- Molecular formula
- C7H4N2O3
- Average molar mass
- 164.12 g/mol
- Monoisotopic mass
- 164.02219199
Names & identifiers
- Preferred name
- 2-Nitrophenyl isocyanate
- IUPAC
- 1-isocyanato-2-nitrobenzene
- English name
- 2-Nitrophenyl isocyanate
- Molecular formula
- C7H4N2O3
- Molecular weight
- 164.12
Names & synonyms
2-Nitrophenyl isocyanateBenzene, 1-isocyanato-2-nitro-NSC 5384EINECS 222-024-2AI3-28252DTXSID0062975RefChem:88740DTXCID8038649222-024-2JRVZITODZAQRQM-UHFFFAOYSA-N3320-86-31-Isocyanato-2-nitrobenzene
Show more names
TIMTEC-BB SBB0066272-Isocyanatonitrobenzene1-isocyanato-2-nitro-benzen2-nitrophenyl isocyanate(o-2-Nitrophenyl isocyanate,99%2-NITROPHENYL ISOCYANATE 97%
2-Nitrophenylisocyanateo-Nitrophenyl isocyanate1-Isocyanato-2-nitro-benzeneMFCD00007092Isocyanic acid, o-nitrophenyl esterNSC-53842-nitrobenzenisocyanatenitrophenyl isocyanate
Database identifiers
- CAS
3320-86-3- PubChem CID
- 76834
- DTXSID
DTXSID0062975- UNII
- 26R7D6SR8G
- EC Number
- 222-024-2
- Nikkaji
- J205.402G
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
- 40 · 40-41 °C(lit.)
- Boiling point
- 135 · 135-137 °C17 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
- InChI
- 1S/C7H4N2O3/c10-5-8-6-3-1-2-4-7(6)9(11)12/h1-4H
- InChIKey
- JRVZITODZAQRQM-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccccc1N=C=O
- CAS DataBase Reference
- 3320 · 3320-86-3(CAS DataBase Reference)
- EPA Substance Registry System
- 1 · Benzene, 1-isocyanato-2-nitro- (3320-86-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H315-H317-H319-H334-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-27-36/37/39
- RIDADR
- 2206 · 2206
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29291090 · 29291090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2206
- hs_code
- 29291090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 26-27-36/37/39
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H317-H319-H334-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-isocyanato-2-nitro-: INACTIVE
Applications
Uses2-Nitrophenyl isocyanate was used in the synthesis of symmetrical bis-2-nitrophenylcarbodi-imide via dimerisation reaction.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers58 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
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陕西缔都医药化工有限公司029-81024372 17792795018 · [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]
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广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
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career henan chemical co+86-0371-86658258 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
Changzhou Ansciep Chemical Co., Ltd.+86 519 86305871 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
Related reactions
51 records
Compound notes
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