Basic information
- Standard SMILES
Nc1c(C(=O)O)cccc1[N+](=O)[O-]- InChIKey
JJPIVRWTAGQTPQ-UHFFFAOYSA-N- Molecular formula
- C7H6N2O4
- Average molar mass
- 182.13 g/mol
- Monoisotopic mass
- 182.03275668
Names & identifiers
- Preferred name
- 2-Amino-3-nitrobenzoic acid
- IUPAC
- 2-amino-3-nitrobenzoic acid
- English name
- 2-Amino-3-nitrobenzoic acid
- Molecular formula
- C7H6N2O4
- Molecular weight
- 182.13
Names & synonyms
2-Amino-3-nitrobenzoic acid606-18-8Benzoic acid, 2-amino-3-nitro-DTXSID60277211RefChem:85142DTXCID60228369628-682-0JJPIVRWTAGQTPQ-UHFFFAOYSA-N3-nitroanthranilic acid2-Amino-3-nitro-benzoic acidMFCD000242612-Amino-3-nitrobenzoicacid
Show more names
NSC 11622-NH2-3-NO2-BABUTTPARK 76\07-052- amino-3-nitrobenzoic3-NitroanthranilicAcid>2-Amino-3-nitrobenzoicaci2-Ami-3-nitrobenzoic acid2-Animo-3-nitrobenzoic acid
2-amino-3-nitro benzoic acid2-Amino-3-nitrobenzoic acid, 96%STK331096AKOS005137910CS-W008611EN300-66604Z1065585446amino-3-nitrob
Database identifiers
- CAS
606-18-8- PubChem CID
- 219633
- DTXSID
DTXSID60277211- EC Number
- 628-682-0
- Nikkaji
- J7.002E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Melting point
- 207 · 207-211 °C
- Boiling point
- 315.51 °C · 315.51°C (rough estimate)
- Density
- 1.558 · 1.5580
- refractive index
- 1.588 · 1.5880 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO, Methanol
- pka
- 4.2 · 4.20±0.20(Predicted)
- form
- Solid
- color
- Yellow
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C7H6N2O4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,8H2,(H,10,11)
- InChIKey
- JJPIVRWTAGQTPQ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC([N+]([O-])=O)=C1N
- CAS DataBase Reference
- 606 · 606-18-8(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H302
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29224999 · 29224999
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (89.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (12.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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)
Aggregated GHS information provided per 48 reports by companies from 6 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 CategoriesAcute Tox. 4 (89.6%)；Skin Irrit. 2 (12.5%)；Eye Irrit. 2A (12.5%)；STOT SE 3 (12.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29224999
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319-H335-H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Usespeptide synthesis
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
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