Basic information
- CAS
610-91-3- Standard SMILES
Cc1cc(C)c([N+](=O)[O-])cc1C- InChIKey
WILMQVBUVCETSB-UHFFFAOYSA-N- Molecular formula
- C9H11NO2
- Average molar mass
- 165.19 g/mol
- Monoisotopic mass
- 165.07897859
Names & identifiers
- Preferred name
- 1,2,4-Trimethyl-5-nitrobenzene
- IUPAC
- 1,2,4-trimethyl-5-nitrobenzene
- English name
- 1,2,4-Trimethyl-5-nitrobenzene
- Molecular formula
- C9H11NO2
- Molecular weight
- 165.19
Names & synonyms
1,2,4-Trimethyl-5-nitrobenzene610-91-35-NitropseudocumeneBenzene, 1,2,4-trimethyl-5-nitro-TYY6ZJ2QQV5-Nitro-1,2,4-trimethylbenzene2,4,5-trimethylnitrobenzeneEINECS 210-238-9NSC-10997DTXSID70209866NSC 109971-NITRO-2,4,5-TRIMETHYLBENZENE
Show more names
Oxetane,4-[(phenylsulfonyl)methylene]-1,2,4-trimethyl-5-nitro-benzene - [T87075]
RefChem:411008DTXCID20132357210-238-91,2,4-trimethyl-5-nitro-benzeneMFCD00024272UNII-TYY6ZJ2QQV5-Nitropseudocumene, 99%1,2,4-Trimethyl-5-nitrobenzene #
Database identifiers
- CAS
610-91-3- PubChem CID
- 69130
- DTXSID
DTXSID70209866- UNII
- TYY6ZJ2QQV
- EC Number
- 210-238-9
- Nikkaji
- J95.671F
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Melting point
- 68 · 68-72 °C(lit.)
- Boiling point
- 265 °C · 265 °C(lit.)
- Density
- 1.116 · 1.1160 (estimate)
- refractive index
- 1.5278 · 1.5278 (estimate)
- storage temp.
- Store at room temperature
- form
- solid
- color
- Brown
- InChI
- InChI=1S/C9H11NO2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3
- InChIKey
- WILMQVBUVCETSB-UHFFFAOYSA-N
- SMILES
- C1(C)=CC([N+]([O-])=O)=C(C)C=C1C
- FDA UNII
- 6 ZJ2QQV · TYY6ZJ2QQV
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HS Code
- 2904200090 · 2904200090
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
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 44 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
- wgk
- 3
- hs_code
- 2904200090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Suppliers42 total
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
天津瑞德法莫科技有限公司13821803402 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
常州市阿尔捷化工商贸有限公司13813686894 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
常州金和生物科技有限公司18796930758 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
武汉德拜技术有限公司18086626237 18086626237 · [email protected]
诺尔凯立科技有限公司86-(0)21-31261262 373522135 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
南京普鑫医药科技有限公司17366295326 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
天水屹垚化学有限公司0938-0938-8493022 15379872136 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
苏州孚伊洛生物科技有限公司0512-87819718 18912655635 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
上海晶石医药科技有限公司021-000000 · [email protected]
阜新策嵘生物科技有限公司（中试车间）13062833949 · [email protected]
湖南秉航新材料有限公司85521272 18932438858 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
安徽敬同药业股份有限公司13675155016 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
南京鼎石生物技术有限公司13501719342 13501719342 · [email protected]
重庆卡兰医药有限公司[email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
上海暄霖医药科技有限公司13955239259;18901805360 · [email protected]
Honest Joy Holdings Limited755-36694831 +8613798234863 · [email protected]
河南威梯希化工科技有限公司0371-55135753 18003832934 · [email protected]
Related reactions
2 records
Compound notes
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