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3-(tert-Butyl)benzoicacid

3-(tert-Butyl)benzoicacid structure

CAS No:
7498-54-6
Formula:
C11H14O2
Chemical Name:
3-(tert-Butyl)benzoicacid
Synonyms:
NSC 407552;m-tert-Butylbenzoic acid;3-(tert-Butyl)benzoic acid;Benzoic acid,3-(1,1-dimethylethyl)-
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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3-(tert-Butyl)benzoicacid Basic Attributes

Molecular Weight：

178.23

Exact Mass：

178.09900

UNII：

BF4ZW1Y08W

NSC Number：

407552

DSSTox ID：

DTXSID30225941

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

3.7

Density：

1.056g/cm3

Melting Point：

127-127.6℃

Flash Point：

136ºC

Refractive Index：

1.523

Safety Information

safety instructions：

22-26-36/37/39

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (66.67%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:178.23
XLogP3:3.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:178.099379685
Monoisotopic Mass:178.099379685
Topological Polar Surface Area:37.3
Heavy Atom Count:13
Complexity:191
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-(tert-Butyl)benzoic acid

CAS No.: 7498-54-6

Content: 99.00%

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Guide of 3-(tert-Butyl)benzoicacid

Basic Attributes
Characteristics
Safety Information
Computed Properties
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3-(tert-Butyl)benzoicacid

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