Basic information
- Standard SMILES
Nc1cc(C(=O)O)ccc1Cl- InChIKey
DMGFVJVLVZOSOE-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO2
- Average molar mass
- 171.58 g/mol
- Monoisotopic mass
- 171.00870611
Names & identifiers
- Preferred name
- 3-Amino-4-chlorobenzoic acid
- IUPAC
- 3-amino-4-chlorobenzoic acid
- English name
- 3-Amino-4-chlorobenzoic acid
- Molecular formula
- C7H6ClNO2
- Molecular weight
- 171.58
Names & synonyms
3-Amino-4-chlorobenzoic acid2840-28-0Benzoic acid, 3-amino-4-chloro-4-chloro-3-aminobenzoic acidDTXSID8044414NSC-211572UNII-3Q8R4430CF3Q8R4430CFEINECS 220-635-9EC 220-635-9NSC 211572DTXCID6024414
Show more names
4,3-CABA3-Amino-4-chL3-Amino-4-chloroTIMTEC-BB SBB003842Intedanib Impurity 44-chloro-3-AMino acidSunitinib Impurity 685-CARBOXY-2-CHLOROANILINE3-Amino-4-chlorbenzoesure
4-CHLORO-5-AMINOBENZOIC ACIDRefChem:92896Benzoic acid, 3-amino-4-chloro-(9CI)220-635-9DMGFVJVLVZOSOE-UHFFFAOYSA-NInChI=1/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11MFCD000076713-Amino-4-chloro-benzoic acid
Database identifiers
- CAS
2840-28-0- PubChem CID
- 76092
- DTXSID
DTXSID8044414- ChEMBL
CHEMBL3187922- UNII
- 3Q8R4430CF
- EC Number
- 220-635-9
- Nikkaji
- J80.574B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Experimental & physicochemical properties
Collision Cross Section135.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8044414]
Physicochemical properties
- Melting point
- 214 · 214-215 °C (lit.)
- Boiling point
- 250 °C · 250°C (rough estimate)
- Density
- 1.3246 · 1.3246 (rough estimate)
- vapor pressure
- 0.001 Pa · 0.001Pa at 25℃
- refractive index
- 1.556 · 1.5560 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Powder
- pka
- 4.13 · 4.13±0.10(Predicted)
- color
- Light beige to beige
- BRN
- 2085846 · 2085846
- Major Application
- peptide synthesis
- InChI
- 1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
- InChIKey
- DMGFVJVLVZOSOE-UHFFFAOYSA-N
- SMILES
- Nc1cc(ccc1Cl)C(O)=O
- LogP
- 1.6 at · 1.6 at 25℃
- Dissociation constant
- 2.7 · 2.7-2.9 at 25℃
- CAS DataBase Reference
- 2840 · 2840-28-0(CAS DataBase Reference)
- FDA UNII
- 3 Q8R4430CF · 3Q8R4430CF
- NIST Chemistry Reference
- 3 · 3-Amino-4-chlorobenzoic acid(2840-28-0)
- EPA Substance Registry System
- 3 · Benzoic acid, 3-amino-4-chloro- (2840-28-0)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29224995 · 29224995
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.7% (1 of 153) of reports.
Warning
H315 (30.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 153 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 21-01-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16876
Hazard Classes and CategoriesSkin Irrit. 2 (30.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29224995
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-amino-4-chloro-: ACTIVE
Applications
Uses3-Amino-4-chlorobenzoic Acid is a useful reagent for preparation of novel bis-triazolyl-aryl-benzimidazole-thiol derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
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