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4-Aminobenzaldehyde

4-Aminobenzaldehyde structure

CAS No:
556-18-3
Formula:
C7H7NO
Chemical Name:
4-Aminobenzaldehyde
Synonyms:
Benzaldehyde,4-amino-;Benzaldehyde,p-amino-;4-Aminobenzaldehyde;p-Aminobenzaldehyde;p-Formylaniline;4-Formylaniline;NSC 45163
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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4-Aminobenzaldehyde Basic Attributes

Molecular Weight：

121.14

Exact Mass：

121.14

EC Number：

209-115-2

UNII：

74Q1671TS1

NSC Number：

60117|45163

DSSTox ID：

DTXSID3060299

Characteristics

PSA：

43.1

XLogP3：

0.91

Appearance：

Yellow crystalline

Density：

1.2±0.1 g/cm3

Melting Point：

71 °C

Boiling Point：

138-139 C

Flash Point：

122.0±22.6 °C

Refractive Index：

1.640

Toxicity：

Celiac-rat LD50: 912 mg/kg

Flammability characteristics：

Flammable; burning produces toxic nitrogen oxides and sulfur oxide fumes

Safety Information

Transport codes：

UN 1307

wgk germany：

hazard class code：

36/37/38-43-22

safety instructions：

26-36/37/39-36-36/37

Marks：

Xi,Xn

Storage features：

Warehouse ventilated, low temperature and dry

Precautionary statement(s)：

P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

moderately toxic

Drug Information

MeSH Entry Terms：

4-aminobenzaldehyde

4-Aminobenzaldehyde Use and Manufacturing

Methods of Manufacturing

The p-nitrotoluene is obtained by oxidation and reduction. Sodium sulfide and sodium hydroxide are dissolved in water, filtered, and the filtrate is heated to 68°C and sulfur powder is added, and reacted at 98°C for 18min with a sodium sulfide solution. Add 65% ethanol and p-nitrotoluene, react at 80-86℃ for 1.5h, recover the ethanol, steam distillation, remove the by-product p-aminotoluene. The reaction liquid is extracted with benzene, steam distilled, cooled, filtered, and dried to obtain a finished product.

Uses

For organic synthesis

Manufacturing Info：

Benzaldehyde, 4-amino-: INACTIVE

Computed Properties

Molecular Weight:121.14
XLogP3:0.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:121.052763847
Monoisotopic Mass:121.052763847
Topological Polar Surface Area:43.1
Heavy Atom Count:9
Complexity:95.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

4-Methylaniline

Disodium sulfide

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