CAS No.71130-54-6,PHENYL-N-(4-CYANOPHENYL)CARBAMATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	71130-54-6
Name:	PHENYL-N-(4-CYANOPHENYL)CARBAMATE

Formula:	C₁₄H₁₀N₂O₂
Molecular Weight:	238.2414
Synonyms:	Carbamicacid, (4-cyanophenyl)-, phenyl ester (9CI);4-(Phenoxycarbonylamino)benzonitrile;Phenyl 4-cyanophenylcarbamate;Phenylp-cyanophenylcarbamate;
EINECS:	275-212-1
Density:	1.27 g/cm³
Melting Point:	138-140°C
Boiling Point:	384.6 °C at 760 mmHg
Flash Point:	186.4 °C
Appearance:	Off-white crystalline powder
PSA:	62.12000
LogP:	3.24218

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Specification

The Phenyl N-(4-cyanophenyl)carbamate, with the CAS registry number 71130-54-6, is also called carbamic acid, N-(4-cyanophenyl)-, phenyl ester. Its EINECS registry number is 275-212-1, and the molecular formula of the chemical is C₁₄H₁₀N₂O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.23; (4)ACD/LogD (pH 7.4): 3.23; (5)ACD/BCF (pH 5.5): 167.71; (6)ACD/BCF (pH 7.4): 167.7; (7)ACD/KOC (pH 5.5): 1361.27; (8)ACD/KOC (pH 7.4): 1361.24; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.33 Å²; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 66.16 cm³; (15)Molar Volume: 187.5 cm³; (16)Polarizability: 26.23×10^-24cm³; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 186.4 °C; (20)Enthalpy of Vaporization: 63.33 kJ/mol; (21)Boiling Point: 384.6 °C at 760 mmHg; (22)Vapour Pressure: 4.05E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Oc1ccccc1)Nc2ccc(C#N)cc2
(2)InChI: InChI=1/C14H10N2O2/c15-10-11-6-8-12(9-7-11)16-14(17)18-13-4-2-1-3-5-13/h1-9H,(H,16,17)
(3)InChIKey: BXXVRXJSDVTMJN-UHFFFAOYAH

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 3200mg/kg (3200mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN	National Technical Information Service. Vol. OTS0555948,
rat	LD50	oral	> 3200mg/kg (3200mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN	National Technical Information Service. Vol. OTS0555948,