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1,3-Benzenediacetic acid

1,3-Benzenediacetic acid structure

CAS No:
19806-17-8
Formula:
C10H10O4
Chemical Name:
1,3-Benzenediacetic acid
Synonyms:
1,3-Benzenediacetic acid;m-Benzenediacetic acid;m-Phenylenediacetic acid;1,3-Phenylenediacetic acid;NSC 75867;(3-Carboxymethylphenyl)acetic acid;2,2′-(1,3-Phenylene)diacetic acid;2-[3-(Carboxymethyl)phenyl]acetic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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1,3-Benzenediacetic acid Basic Attributes

Molecular Weight：

194.18

Exact Mass：

194.18

EC Number：

243-332-3

UNII：

ZQX9GRV3OO

NSC Number：

75867

DSSTox ID：

DTXSID60173527

HScode：

2917399090

Characteristics

PSA：

74.60000

XLogP3：

0.94080

Appearance：

white to light yellow fine crystalline powder

Density：

1.2534

Melting Point：

171.5-172 °C

Boiling Point：

290.62°C (rough estimate)

Flash Point：

210.9ºC

Refractive Index：

1.5430 (estimate)

Water Solubility：

Slightly soluble in water. Solublitiy in methanol is almost transparency.

Vapor Pressure：

2.08E-07mmHg at 25°C

PKA：

3.93±0.10

Safety Information

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-37/39

RTECS Number：

AJ2780000

Marks：

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:194.18
XLogP3:1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:194.05790880
Monoisotopic Mass:194.05790880
Topological Polar Surface Area:74.6
Heavy Atom Count:14
Complexity:202
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes