4-Isopropoxybenzoic acid

HCID 72972CAS 13205-46-4
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Basic information

Standard SMILES
CC(C)Oc1ccc(C(=O)O)cc1
InChIKey
ZVERWTXKKWSSHH-UHFFFAOYSA-N
Molecular formula
C10H12O3
Average molar mass
180.2 g/mol
Monoisotopic mass
180.07864424

Names & identifiers

Preferred name
4-Isopropoxybenzoic acid
IUPAC
4-propan-2-yloxybenzoic acid
English name
4-Isopropoxybenzoic acid
Molecular formula
C10H12O3
Molecular weight
180.2

Names & synonyms

4-Isopropoxybenzoic acidBenzoic acid, 4-(1-methylethoxy)-EINECS 236-169-4AI3-12104DTXSID20157323NSC 16646RefChem:524317DTXCID3079814236-169-413205-46-44-(propan-2-yloxy)benzoic acid4-propan-2-yloxybenzoic acid
Show more names
NSC 83240AKOS BB-8630AKOS BBB/275AKOS B000069Fustic extractASISCHEM T31128AKOS BBS-00002792RARECHEM AL BE 0294Baquiloprim Impurity 2
MFCD000443184-Isopropoxy-benzoic acidEnamine_0042384-isopropoxylbenzoic acid4-iso-propoxybenzoic acidSCHEMBL503642MLS0007378084-Isopropoxybenzoic acid, 99%

Database identifiers

CAS
13205-46-4
PubChem CID
72972
DTXSID
DTXSID20157323
ChEMBL
CHEMBL1490033
EC Number
236-169-4
Nikkaji
J213.746A

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
13

Physicochemical properties

Melting point
164 · 164-167 °C (lit.)
Boiling point
297 ℃ · 297℃
Density
1.13 · 1.130
refractive index
1.516 · 1.5160 (estimate)
Flash point
116 ℃ · 116℃
storage temp.
30 °C · Store below +30°C.

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 7 reports by companies from 3 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

Regulatory InformationBenzoic acid, 4-(1-methylethoxy)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

Regulatory information

Regulatory InformationBenzoic acid, 4-(1-methylethoxy)-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29189900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses4-Isopropoxybenzoic acid is used to prepare 5-(4-isopropoxyphenyl)-N-phenyl-1,3,4-thiadiazol-2-amine by reacting with N-phenylhydrazinecarbothioamide in the presence of phosphorusoxychloride.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]

Related reactions

15 records
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Linked notes

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