Basic information
- CAS
5470-66-6- Standard SMILES
Cc1cc([N+](=O)[O-])cc[n+]1[O-]- InChIKey
FTTIAVRPJGCXAC-UHFFFAOYSA-N- Molecular formula
- C6H6N2O3
- Average molar mass
- 154.12 g/mol
- Monoisotopic mass
- 154.03784205
Names & identifiers
- Preferred name
- Pyridine, 2-methyl-4-nitro-, 1-oxide
- IUPAC
- 2-methyl-4-nitro-1-oxidopyridin-1-ium
- English name
- 4-Nitro-2-picoline N-oxide
- Molecular formula
- C6H6N2O3
- Molecular weight
- 154.12
Names & synonyms
5470-66-62-Methyl-4-nitropyridine N-oxide2-Methyl-4-nitropyridine 1-oxidePyridine, 2-methyl-4-nitro-, 1-oxideNSC 27962AI3-60232BRN 0135501DTXSID302031685-20-05-00503 (Beilstein Handbook Reference)RefChem:870632DTXCID30125659628-037-3
Show more names
4-Nitro-2-picoL2-methyl-4-nitro-p4-Nitro-2-picoline N2-methyl 4-amino N-oxideMethyl-4-nitropyridine N-4-Nitro-a-picoline N-oxide2-Methyl-4-nitropyridine1-one2-Picoline, 4-nitro-, 1-oxide
InChI=1/C6H6N2O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H4-Nitro-2-picoline N-oxide2-Methyl-4-nitropyridine-N-oxide2-methyl-4-nitro-1-oxidopyridin-1-ium4-Nitro-2-picoline-N-oxide2-methyl-4-nitropyridin-1-ium-1-olateMFCD000146254HE74V4WGL
Database identifiers
- CAS
5470-66-6- PubChem CID
- 95291
- DTXSID
DTXSID30203168- ChEMBL
CHEMBL4569291- UNII
- 4HE74V4WGL
- EC Number
- 628-037-3
- Nikkaji
- J85.708D
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 156
Physicochemical properties
- Melting point
- 155 · 155-159 °C(lit.)
- Boiling point
- 277.46 °C · 277.46°C (rough estimate)
- Density
- 1.4564 · 1.4564 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO, Methanol
- form
- powder
- pka
- -1.18 · -1.18±0.10(Predicted)
- color
- yellow to light orange
- λmax
- 333 nm · 333nm(EtOH)(lit.)
- BRN
- 135501 · 135501
- InChI
- InChI=1S/C6H6N2O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3
- InChIKey
- FTTIAVRPJGCXAC-UHFFFAOYSA-N
- SMILES
- C1(C)[N+]([O-])=CC=C([N+]([O-])=O)C=1
- CAS DataBase Reference
- 5470 · 5470-66-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 HE74V4WGL · 4HE74V4WGL
- NIST Chemistry Reference
- 4 · 4-Nitro-2-picoline-n-oxide(5470-66-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335-H351
- Precautionary statements
- 280 · P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338-P308+P313
- target organs
- Respiratory system
- PPE
- 3 · Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-40
- Safety Statements
- 22 · 22-26-36
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- RTECS
- 5710000 · UT5710000
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29333990 · 29333990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (89.8%)
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- UT5710000
- ridadr
- 2811
- hs_code
- 29333990
- risk_code
- 20/21/22-36/37/38-40
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn,Xi
- safety_code
- 22-26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335-H351
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338-P308+P313
Chemistry & industry
Applications
UsesA nitroheterocyclic compound and its potential suitability as radiosensitizer for cancer radiotherapy.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
宁波亿诺化学品有限公司86-574-27787657 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
郑州药领医药科技有限公司13526569071 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
上海常丰生物医药科技有限公司+86-021-61727342 13611721451 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
杭州东帆化学有限公司86-0571-85151182
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京斯贝源医药科技有限公司+86-25-68710855, +86-25-68710897 · [email protected]
同创医药(苏州)有限公司0512-63263366 18912765016 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
苏州思变化学技术有限公司0512-65617459 18915409046 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
上海拓莱化学科技有限公司021-31137757-00; 18121466954;18121466954 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
苏州安尼康药物研发有限公司0512-69369885 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海泽信化工科技有限公司021-60136491 15901897992
上海宸香医药科技有限公司021-20960837 · [email protected]
上海洪创医药科技有限公司18151128828 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Related reactions
43 records
Compound notes
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