Basic information
- CAS
750608-04-9- Standard SMILES
COc1cc(C(=O)O)cc(Cl)c1OCC(C)C- InChIKey
ADUPEEQMQRYTAY-UHFFFAOYSA-N- Molecular formula
- C12H15ClO4
- Average molar mass
- 258.7 g/mol
- Monoisotopic mass
- 258.0658866
Names & identifiers
- Preferred name
- 3-Chloro-5-methoxy-4-(2-methylpropoxy)benzoic acid
- IUPAC
- 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoic acid
- English name
- Benzoic acid, 3-chloro-5-methoxy-4-(2-methylpropoxy)-
- Molecular formula
- C12H15ClO4
- Molecular weight
- 258.7
Names & synonyms
3-chloro-5-methoxy-4-(2-methylpropoxy)benzoic Acid750608-04-9RefChem:500178966-403-73-chloro-4-isobutoxy-5-methoxybenzoic acidSBB042832AKOS000268853EN300-09732G31768SR-010000530443-chloro-5-methoxy-4-(2-methylpropoxy)benzoicAcidSR-01000053044-1
Show more names
Benzoic acid, 3-chloro-5-methoxy-4-(2-methylpropoxy)-
Z56985795
Database identifiers
- CAS
750608-04-9- PubChem CID
- 2115236
- EC Number
- 966-403-7
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Boiling point
- 361.4 · 361.4±37.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 3.98 · 3.98±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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