3-Chloro-4-(propan-2-yloxy)benzoic acid

HCID 22597728CAS 213598-07-3

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Basic information

Standard SMILES: CC(C)Oc1ccc(C(=O)O)cc1Cl
InChIKey: QXSPLPLQLJAPSM-UHFFFAOYSA-N
Molecular formula: C10H11ClO3
Average molar mass: 214.64 g/mol
Monoisotopic mass: 214.03967189

Names & identifiers

Preferred name: 3-Chloro-4-(propan-2-yloxy)benzoic acid
IUPAC: 3-chloro-4-propan-2-yloxybenzoic acid
English name: 3-Chloro-4-isopropoxy-benzoic acid
Molecular formula: C10H11ClO3
Molecular weight: 214.65

Names & synonyms

3-chloro-4-(propan-2-yloxy)benzoic acidRefChem:499926961-396-73-CHLORO-4-ISOPROPOXYBENZOIC ACID213598-07-33-Chloro-4-propan-2-yloxybenzoic acidMFCD087036743-Chloro-4-isopropoxybenzoicAcid3-chloro-4-isopropoxy-benzoic acidBenzoic acid, 3-chloro-4-(1-methylethoxy)-Ozanimod Impurity 51SCHEMBL403840

Show more names

DTXSID00626749QXSPLPLQLJAPSM-UHFFFAOYSA-N3Chloro-4-iso-propoxybenzoic acid3-Chloro-4-iso-propoxybenzoic acidCS-M0439AKOS0002985753-Chloro-4-(1-methylethoxy)benzoic acidDS-17748

Database identifiers

CAS: 213598-07-3
PubChem CID: 22597728
DTXSID: DTXSID00626749
EC Number: 961-396-7
Nikkaji: J3.733.389A

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 206

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
Appearance: White to off-white Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

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.