Basic information
- CAS
35112-05-1- Standard SMILES
O=C(O)c1cc([N+](=O)[O-])c(Cl)cc1F- InChIKey
KAONECPATVTFST-UHFFFAOYSA-N- Molecular formula
- C7H3ClFNO4
- Average molar mass
- 219.55 g/mol
- Monoisotopic mass
- 218.9734634
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-Chloro-2-fluoro-5-nitrobenzoic acid
- IUPAC
- 4-chloro-2-fluoro-5-nitrobenzoic acid
- English name
- 4-Chloro-2-fluoro-5-nitrobenzoic acid
- Molecular formula
- C7H3ClFNO4
- Molecular weight
- 219.55
Names & synonyms
4-chloro-2-fluoro-5-nitrobenzoic acid35112-05-1DTXSID40396252RefChem:98363DTXCID70347111630-011-14-chloro-2-fluoro-5-nitro-benzoic AcidMFCD041157254-Chloro-2-fluoro-5-nitrobenzoicacidBenzoic acid, 4-chloro-2-fluoro-5-nitro-2-Fluoro-4-chloro-5-nitrobenzoic acidSCHEMBL241760
Show more names
Pibrentasvir Impurity 134-Chloro-2-fluoro-5-nitrobenzoic4-chloro-2-fluoro-5-nitrobenzoate5-Carboxy-2-chloro-4-fluoronitrobenzene4-Chloro-2-fluoro-5-nitrobenzoicacid98%4-Chloro-2-fluoro-5-nitrobenzoic acid 98%
KAONECPATKAONECPATVTFST-UHFFFAOYSA-NSBB095827AKOS009486981AB20475CS-W003187DS-14293FC105577
Database identifiers
- CAS
35112-05-1- PubChem CID
- 3774553
- DTXSID
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Melting point
- 146 · 146-150°C
- Boiling point
- 361.4 · 361.4±42.0 °C(Predicted)
- Density
- 1.689 · 1.689±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder
- pka
- 2.45 · 2.45±0.12(Predicted)
- color
- White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- Hazard Note
- Irritant/Keep Cold
- 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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Keep Cold
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Chloro-2-fluoro-5-nitrobenzoic acid is a commercially available multireactive building block that can serve as a starting material in heterocyclic oriented synthesis (HOS) leading to various condensed nitrogenous cycles.
Upstream & downstream products
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
上海凛南医药科技有限公司15900633975;13262632028 · [email protected]
上海策嵘生物科技有限公司[email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
2 records
Compound notes
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