Basic information
- CAS
3438-16-2- Standard SMILES
COc1ccc(Cl)cc1C(=O)O- InChIKey
HULDRQRKKXRXBI-UHFFFAOYSA-N- Molecular formula
- C8H7ClO3
- Average molar mass
- 186.59 g/mol
- Monoisotopic mass
- 186.00837176
Names & identifiers
- Preferred name
- 5-Chloro-o-anisic acid
- IUPAC
- 5-chloro-2-methoxybenzoic acid
- English name
- 5-Chloro-2-methoxybenzoic acid
- Molecular formula
- C8H7ClO3
- Molecular weight
- 186.59
Names & synonyms
5-Chloro-2-methoxybenzoic acid3438-16-25-Chloro-o-anisic acidEINECS 222-343-7DTXSID80187949RefChem:534942DTXCID90110440222-343-75-Chloro-2-methoxy-benzoic acidMFCD00017546Benzoic acid, 5-chloro-2-methoxy-5-Chloro-2-methoxybenzoicacid
Show more names
Glyburide IMPCompound Fr12564RARECHEM AL BO 05765-CHLORO-2-ANISIC ACIDGlyburide IMP Impurity2-Carboxy-4-chloroanisole5-Chloro-2-methoxybenzoic5-Chloro-o-anisic acid,99%5-chloro-2-methoxybenzoate
5-chloro-2-(methyloxy)benzoic acidCK23075-Chloro-2-methoxybenzoic acid, 99%Glibenclamide Impurity 7FT-06203265-Chloro-methoxybenzoic acidSCHEMBL48961orb2695759
Database identifiers
- CAS
3438-16-2- PubChem CID
- 76970
- DTXSID
DTXSID80187949- EC Number
- 222-343-7
- Nikkaji
- J216.117F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 98 · 98-100 °C (lit.)
- Boiling point
- 150 · 150-152C
- Density
- 1 · 1,259g/cm
- refractive index
- 1 · 1,544-1546
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol
- form
- Crystalline Powder
- pka
- 3.72 · 3.72±0.10(Predicted)
- color
- White to off-white
- Henry's Law Constant
- 2.1 · 2.1×103 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
- InChIKey
- HULDRQRKKXRXBI-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(Cl)=CC=C1OC
- LogP
- 2.368 · 2.368 (est)
- CAS DataBase Reference
- 3438 · 3438-16-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-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 · 26-37/39-36
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29189900 · 29189900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 11.3% (6 of 53) of reports.
Warning
H315 (86.8%): 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 53 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (86.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29189900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Chloro-2-methoxybenzoic acid has been used in the synthesis of 5-chloro-2-methoxybenzoates of La(III), Ga(III) and Lu(III).
General DescriptionComplexes of 4-chloro-2-methoxybenzoic acid anion with Mn2+, Co2+, Ni2+, Cu2+ and Zn2+ have been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
110 records
Compound notes
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