Basic information
- CAS
6628-86-0- Standard SMILES
O=Cc1cc(Cl)ccc1[N+](=O)[O-]- InChIKey
SWGPIDCNYAYXMJ-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO3
- Average molar mass
- 185.56 g/mol
- Monoisotopic mass
- 184.9879707
Names & identifiers
- Preferred name
- 5-Chloro-2-nitrobenzaldehyde
- IUPAC
- 5-chloro-2-nitrobenzaldehyde
- English name
- 5-Chloro-2-nitrobenzaldehyde
- Molecular formula
- C7H4ClNO3
- Molecular weight
- 185.56
Names & synonyms
5-Chloro-2-nitrobenzaldehyde6628-86-02-Nitro-5-chlorobenzaldehydeBenzaldehyde, 5-chloro-2-nitro-EINECS 229-614-98RDX889QNB3-chloro-6-nitrobenzaldehydeNSC-59734DTXSID40216486NSC 59734RefChem:534615DTXCID40138977
Show more names
oro-2-nitrobenzaLBenzaldehyde, 5-cTIMTEC-BB SBB0037134-Chloro-2-formylnitrobenzene2-Nirtro -5-chlorobenzaldehyde5-Chloro-2-nitrobenzaldehyde>5-Chloro-2-nitrobenzaldehyde,97%
229-614-95-chloro-2-nitro-benzaldehydeMFCD00007289SCHEMBL403125-chloro-2-nitro benzoaldehydeZ1236003426NSC59734SCHEMBL8761094
Database identifiers
- CAS
6628-86-0- PubChem CID
- 81123
- DTXSID
DTXSID40216486- UNII
- 8RDX889QNB
- EC Number
- 229-614-9
- Nikkaji
- J60.296E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 192
Physicochemical properties
- Melting point
- 65 · 65-69 °C (lit.)
- Boiling point
- 310.2 · 310.2±27.0 °C(Predicted)
- Density
- 1.485 · 1.485±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Powder
- color
- Yellow
- BRN
- 1910197 · 1910197
- InChI
- 1S/C7H4ClNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H
- InChIKey
- SWGPIDCNYAYXMJ-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1cc(Cl)ccc1[N+]([O-])=O
- CAS DataBase Reference
- 6628 · 6628-86-0(CAS DataBase Reference)
- FDA UNII
- 8 RDX889QNB · 8RDX889QNB
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS09
- Signal word
- Danger
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]；H317 (95.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Skin Sens. 1 (95.1%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.1%)
Safety data
- F
- 10
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN3077 9/PG 3
- hs_code
- 29130000
- risk_code
- 36/37/38-43-34-14/15-50/53
- Signal word
- Danger
Chemistry & industry
Applications
Uses5-Chloro-2-nitrobenzaldehyde is a raw material and intermediate for the plant growth regulator indole ethyl ester (indazole ethyl ester), and also a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司
Related reactions
63 records
Compound notes
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