Basic information
- CAS
154257-81-5- Standard SMILES
Cc1c(C(=O)O)cc(Cl)cc1[N+](=O)[O-]- InChIKey
KSLZRIXXMKXDEO-UHFFFAOYSA-N- Molecular formula
- C8H6ClNO4
- Average molar mass
- 215.59 g/mol
Names & identifiers
- Preferred name
- 5-Chloro-2-methyl-3-nitrobenzoic acid
- IUPAC
- 5-chloro-2-methyl-3-nitrobenzoic acid
- English name
- 5-Chloro-2-Methyl-3-nitro-benzoic acid
- Molecular formula
- C8H6ClNO4
- Molecular weight
- 215.59
Names & synonyms
5-Chloro-2-methyl-3-nitrobenzoic acid154257-81-5RefChem:534600878-898-65-Chloro-2-Methyl-3-nitro-benzoic acidMFCD09036377Benzoic acid, 5-chloro-2-methyl-3-nitro-SCHEMBL2049036SCHEMBL31636358KSLZRIXXMKXDEO-UHFFFAOYSA-NEGA257815-Chloro-2-methyl-3-nitrobenzoicacid
Show more names
AKOS004120997PS-10525SY273824DB-123930CS-0047090EN300-207620F3639555-Chloro-3-nitro-o-toluic acid, 3-Carboxy-5-chloro-2-methylnitrobenzene
Database identifiers
- CAS
154257-81-5- PubChem CID
- 23009762
- EC Number
- 878-898-6
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 352.1 · 352.1±42.0 °C(Predicted)
- Density
- 1.517 · 1.517±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.66 · 2.66±0.20(Predicted)
- form
- powder
- color
- Orange/light brown
- InChI
- InChI=1S/C8H6ClNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
- InChIKey
- KSLZRIXXMKXDEO-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(Cl)=CC([N+]([O-])=O)=C1C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2916399090 · 2916399090
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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses5-Chloro-2-methyl-3-nitrobenzoic Acid is used in preparation of the benzene piperidine derivatives and their applications.
Suppliers50 total
上海康恩博医药科技有限公司17510465506 · [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]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
无锡捷化医药科技有限公司83588313 18800520310 · [email protected]
Related reactions
33 records
Compound notes
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